2-{5-methyl-13-nitro-10-oxo-2-oxa-9-azatricyclo[9.4.0.0³,?]pentadeca-1(11),3,5,7,12,14-hexaen-9-yl}acetonitrile

2-{5-methyl-13-nitro-10-oxo-2-oxa-9-azatricyclo[9.4.0.0³,?]pentadeca-1(11),3,5,7,12,14-hexaen-9-yl}acetonitrile

CAS: 866156-23-2

Formula: C16H11N3O4

SMILES: CC1=CC=C2N(CC#N)C(=O)C3=C(OC2=C1)C=CC(=C3)[N+]([O-])=O

IUPAC: 2-{5-methyl-13-nitro-10-oxo-2-oxa-9-azatricyclo[9.4.0.0³,?]pentadeca-1(11),3,5,7,12,14-hexaen-9-yl}acetonitrile

InChI: InChI=1S/C16H11N3O4/c1-10-2-4-13-15(8-10)23-14-5-3-11(19(21)22)9-12(14)16(20)18(13)7-6-17/h2-5,8-9H,7H2,1H3

Composition: C (62.14%), H (3.59%), N (13.59%), O (20.69%)

Molar Mass: 309.281

Atom Count: 34

Heavy Atom Count: 23

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	0
Exact Mass	309.074955846
Formal Charge	0
FSP3	0.12
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	0
InChIKey	WYIYKDVEWUSYEE-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	81.32
Topological Polar Surface Area	96.47
Polarizability	30.15
Ring Count	3
Rotatable Bond Count	2

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