3-butoxy-2-nitrobenzoic acid

3-butoxy-2-nitrobenzoic acid

CAS: 72101-53-2

Formula: C11H13NO5

SMILES: CCCCOC1=C(C(=CC=C1)C(O)=O)[N+]([O-])=O

IUPAC: 3-butoxy-2-nitrobenzoic acid

InChI: InChI=1S/C11H13NO5/c1-2-3-7-17-9-6-4-5-8(11(13)14)10(9)12(15)16/h4-6H,2-3,7H2,1H3,(H,13,14)

Composition: C (55.23%), H (5.48%), N (5.86%), O (33.44%)

Molar Mass: 239.227

Atom Count: 30

Heavy Atom Count: 17

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	239.079372523
Formal Charge	0
FSP3	0.36
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	1
InChIKey	IUAAUXYNDUSCMV-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	59.97
Topological Polar Surface Area	89.67
Polarizability	22.67
Ring Count	1
Rotatable Bond Count	6

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