4-(3-methylbut-2-enoylamino)-3-nitrobenzoic acid

C12H12N2O5 — CID 60846117

IUPAC4-(3-methylbut-2-enoylamino)-3-nitrobenzoic acid
SMILESCC(C)=CC(=O)Nc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12N2O5/c1-7(2)5-11(15)13-9-4-3-8(12(16)17)6-10(9)14(18)19/h3-6H,1-2H3,(H,13,15)(H,16,17)
InChIKeyAXSJSXATRVZIAM-UHFFFAOYSA-N
MW264.24 g/mol
LogP2.20
Rot. Bonds4

About 4-(3-methylbut-2-enoylamino)-3-nitrobenzoic acid

4-(3-methylbut-2-enoylamino)-3-nitrobenzoic acid (PubChem CID 60846117) has the molecular formula C12H12N2O5 and a molecular weight of 264.24 g/mol. Its IUPAC name is 4-(3-methylbut-2-enoylamino)-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-(3-methylbut-2-enoylamino)-3-nitrobenzoic acid
PubChem CID60846117
Molecular FormulaC12H12N2O5
Molecular Weight264.24 g/mol
Exact Mass264.07
IUPAC Name4-(3-methylbut-2-enoylamino)-3-nitrobenzoic acid
SMILESCC(C)=CC(=O)Nc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12N2O5/c1-7(2)5-11(15)13-9-4-3-8(12(16)17)6-10(9)14(18)19/h3-6H,1-2H3,(H,13,15)(H,16,17)
InChIKeyAXSJSXATRVZIAM-UHFFFAOYSA-N
XLogP2.20
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrobenzoic acid
CID 60844887
4-(2,2-dimethylhydrazinyl)-3-nitrobenzoic acid
CID 83015837
4-(4-hydroxybutanoylamino)-3-nitrobenzoic acid
CID 110480298
3-nitro-4-(pyridine-4-carbonylamino)benzoic acid
CID 60846267
4-(2-methylsulfonylpropanoylamino)-3-nitrobenzoic acid
CID 104517472
4-[(2-butylsulfanylacetyl)amino]-3-nitrobenzoic acid
CID 60846121
4-anilino-3-nitrobenzoic acid
CID 3824366
3-hydroxy-4-[(4-methyl-3,5-dinitrobenzoyl)amino]benzoic acid
CID 108744179
4-(furan-3-carbonylamino)-3-nitrobenzoic acid
CID 60844724
3-nitro-4-(1H-pyrazole-4-carbonylamino)benzoic acid
CID 60846126
4-[(1-methylcyclobutyl)amino]-3-nitrobenzoic acid
CID 113485552
4-acetamido-3-nitro-N,N-diphenylbenzamide
CID 596922

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbut-2-enoylamino)-3-nitrobenzoic acid?
The IUPAC name of 4-(3-methylbut-2-enoylamino)-3-nitrobenzoic acid (CID 60846117) is 4-(3-methylbut-2-enoylamino)-3-nitrobenzoic acid.
What is the SMILES notation for 4-(3-methylbut-2-enoylamino)-3-nitrobenzoic acid?
The canonical SMILES for 4-(3-methylbut-2-enoylamino)-3-nitrobenzoic acid is CC(C)=CC(=O)Nc1ccc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-(3-methylbut-2-enoylamino)-3-nitrobenzoic acid?
The InChIKey is AXSJSXATRVZIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5/c1-7(2)5-11(15)13-9-4-3-8(12(16)17)6-10(9)14(18)19/h3-6H,1-2H3,(H,13,15)(H,16,17).
What are the key properties of 4-(3-methylbut-2-enoylamino)-3-nitrobenzoic acid?
4-(3-methylbut-2-enoylamino)-3-nitrobenzoic acid has a molecular weight of 264.24 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbut-2-enoylamino)-3-nitrobenzoic acid is sourced from PubChem (CID 60846117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).