3-(methylamino)-4-nitrobenzoic acid

C8H8N2O4 — CID 22184623

IUPAC3-(methylamino)-4-nitrobenzoic acid
SMILESCNc1cc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C8H8N2O4/c1-9-6-4-5(8(11)12)2-3-7(6)10(13)14/h2-4,9H,1H3,(H,11,12)
InChIKeyQIUGFPYSYODUEE-UHFFFAOYSA-N
MW196.16 g/mol
LogP1.33
Rot. Bonds3

About 3-(methylamino)-4-nitrobenzoic acid

3-(methylamino)-4-nitrobenzoic acid (PubChem CID 22184623) has the molecular formula C8H8N2O4 and a molecular weight of 196.16 g/mol. Its IUPAC name is 3-(methylamino)-4-nitrobenzoic acid.

Molecular Properties

Compound Name3-(methylamino)-4-nitrobenzoic acid
PubChem CID22184623
Molecular FormulaC8H8N2O4
Molecular Weight196.16 g/mol
Exact Mass196.05
IUPAC Name3-(methylamino)-4-nitrobenzoic acid
SMILESCNc1cc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C8H8N2O4/c1-9-6-4-5(8(11)12)2-3-7(6)10(13)14/h2-4,9H,1H3,(H,11,12)
InChIKeyQIUGFPYSYODUEE-UHFFFAOYSA-N
XLogP1.33
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzene-1,3-dicarboxylic acid;N-methyl-2-nitroaniline
CID 174776789
4-nitro-3-(propan-2-ylamino)benzoic acid;hydrochloride
CID 70089128
N-ethyl-3-(methylamino)-4-nitrobenzamide
CID 62683031
3-[3-(methylamino)propylamino]-4-nitrobenzoic acid
CID 82784229
3-(butan-2-ylamino)-4-nitrobenzoic acid
CID 82783806
3-(4-methylanilino)-4-nitrobenzoic acid
CID 82784566
3-(2-methylanilino)-4-nitrobenzoic acid
CID 82784154
4-nitro-3-(4-propan-2-ylanilino)benzoic acid
CID 155290351
N-(1-amino-1-oxopropan-2-yl)-3-(methylamino)-4-nitrobenzamide
CID 62681035
3-(2,3-dimethylanilino)-4-nitrobenzoic acid
CID 82769872
3-[(4-methylcyclohexyl)amino]-4-nitrobenzoic acid
CID 82783813
N-(4-chlorophenyl)-3-(methylamino)-4-nitrobenzamide
CID 62680843

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-4-nitrobenzoic acid?
The IUPAC name of 3-(methylamino)-4-nitrobenzoic acid (CID 22184623) is 3-(methylamino)-4-nitrobenzoic acid.
What is the SMILES notation for 3-(methylamino)-4-nitrobenzoic acid?
The canonical SMILES for 3-(methylamino)-4-nitrobenzoic acid is CNc1cc(C(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(methylamino)-4-nitrobenzoic acid?
The InChIKey is QIUGFPYSYODUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O4/c1-9-6-4-5(8(11)12)2-3-7(6)10(13)14/h2-4,9H,1H3,(H,11,12).
What are the key properties of 3-(methylamino)-4-nitrobenzoic acid?
3-(methylamino)-4-nitrobenzoic acid has a molecular weight of 196.16 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-4-nitrobenzoic acid is sourced from PubChem (CID 22184623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).