methyl 6-nitro-1,2-benzoxazole-3-carboxylate

methyl 6-nitro-1,2-benzoxazole-3-carboxylate

CAS: 5453-86-1

Formula: C9H6N2O5

SMILES: COC(=O)C1=NOC2=CC(=CC=C12)[N+]([O-])=O

IUPAC: methyl 6-nitro-1,2-benzoxazole-3-carboxylate

InChI: InChI=1S/C9H6N2O5/c1-15-9(12)8-6-3-2-5(11(13)14)4-7(6)16-10-8/h2-4H,1H3

Composition: C (48.66%), H (2.72%), N (12.61%), O (36.01%)

Molar Mass: 222.156

Atom Count: 22

Heavy Atom Count: 16

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	0
Exact Mass	222.027671301
Formal Charge	0
FSP3	0.11
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	0
InChIKey	RDAMDINPNCIMJD-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	51.8
Topological Polar Surface Area	95.47
Polarizability	20.26
Ring Count	2
Rotatable Bond Count	3

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