4-(methylamino)-3,5-dinitrobenzoic acid

C8H7N3O6 — CID 3533426

IUPAC4-(methylamino)-3,5-dinitrobenzoic acid
SMILESCNc1c([N+](=O)[O-])cc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C8H7N3O6/c1-9-7-5(10(14)15)2-4(8(12)13)3-6(7)11(16)17/h2-3,9H,1H3,(H,12,13)
InChIKeyCEJSJXWFXSXWCA-UHFFFAOYSA-N
MW241.16 g/mol
LogP1.24
Rot. Bonds4

About 4-(methylamino)-3,5-dinitrobenzoic acid

4-(methylamino)-3,5-dinitrobenzoic acid (PubChem CID 3533426) has the molecular formula C8H7N3O6 and a molecular weight of 241.16 g/mol. Its IUPAC name is 4-(methylamino)-3,5-dinitrobenzoic acid.

Molecular Properties

Compound Name4-(methylamino)-3,5-dinitrobenzoic acid
PubChem CID3533426
Molecular FormulaC8H7N3O6
Molecular Weight241.16 g/mol
Exact Mass241.03
IUPAC Name4-(methylamino)-3,5-dinitrobenzoic acid
SMILESCNc1c([N+](=O)[O-])cc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C8H7N3O6/c1-9-7-5(10(14)15)2-4(8(12)13)3-6(7)11(16)17/h2-3,9H,1H3,(H,12,13)
InChIKeyCEJSJXWFXSXWCA-UHFFFAOYSA-N
XLogP1.24
TPSA135.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.16
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-acetamido-3-chloro-5-nitrobenzoic acid
CID 154365405
4-[[(2S)-butan-2-yl]amino]-3,5-dinitrobenzoic acid
CID 7103891
3,5-dinitro-4-[(2,2,2-trifluoroacetyl)amino]benzoic acid
CID 10019069
3-(methylamino)-4-nitrobenzoic acid
CID 22184623
4-(4-iodoanilino)-3,5-dinitrobenzoic acid
CID 23797171
3-chloro-4-methyl-5-nitrobenzoic acid
CID 22107457
2-(methylamino)benzene-1,3,5-tricarboxylic acid
CID 175012776
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,5-dinitrobenzoic acid
CID 168540505
3-methoxy-5-nitro-4-(propylamino)benzoic acid
CID 166624997
3-chloro-4-(methylamino)-N-(2-methylbutan-2-yl)-5-nitrobenzamide
CID 62173035
4-(butanoylamino)-3-methyl-5-nitrobenzoic acid;titanium;trihydrochloride
CID 175349898
benzene-1,3-dicarboxylic acid;N-methyl-2-nitroaniline
CID 174776789

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-3,5-dinitrobenzoic acid?
The IUPAC name of 4-(methylamino)-3,5-dinitrobenzoic acid (CID 3533426) is 4-(methylamino)-3,5-dinitrobenzoic acid.
What is the SMILES notation for 4-(methylamino)-3,5-dinitrobenzoic acid?
The canonical SMILES for 4-(methylamino)-3,5-dinitrobenzoic acid is CNc1c([N+](=O)[O-])cc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-(methylamino)-3,5-dinitrobenzoic acid?
The InChIKey is CEJSJXWFXSXWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O6/c1-9-7-5(10(14)15)2-4(8(12)13)3-6(7)11(16)17/h2-3,9H,1H3,(H,12,13).
What are the key properties of 4-(methylamino)-3,5-dinitrobenzoic acid?
4-(methylamino)-3,5-dinitrobenzoic acid has a molecular weight of 241.16 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-3,5-dinitrobenzoic acid is sourced from PubChem (CID 3533426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).