4-[[1-imino-3-(methylamino)-3-oxoprop-1-en-2-yl]diazenyl]benzoic acid

C11H10N4O3 — CID 176532184

IUPAC4-[[1-imino-3-(methylamino)-3-oxoprop-1-en-2-yl]diazenyl]benzoic acid
SMILESCNC(=O)C(=C=N)/N=N/c1ccc(C(=O)O)cc1
InChIInChI=1S/C11H10N4O3/c1-13-10(16)9(6-12)15-14-8-4-2-7(3-5-8)11(17)18/h2-5,12H,1H3,(H,13,16)(H,17,18)/b15-14+
InChIKeyXRPIZWSDAYBPKR-CCEZHUSRSA-N
MW246.23 g/mol
LogP1.35
Rot. Bonds4

About 4-[[1-imino-3-(methylamino)-3-oxoprop-1-en-2-yl]diazenyl]benzoic acid

4-[[1-imino-3-(methylamino)-3-oxoprop-1-en-2-yl]diazenyl]benzoic acid (PubChem CID 176532184) has the molecular formula C11H10N4O3 and a molecular weight of 246.23 g/mol. Its IUPAC name is 4-[[1-imino-3-(methylamino)-3-oxoprop-1-en-2-yl]diazenyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-imino-3-(methylamino)-3-oxoprop-1-en-2-yl]diazenyl]benzoic acid
PubChem CID176532184
Molecular FormulaC11H10N4O3
Molecular Weight246.23 g/mol
Exact Mass246.08
IUPAC Name4-[[1-imino-3-(methylamino)-3-oxoprop-1-en-2-yl]diazenyl]benzoic acid
SMILESCNC(=O)C(=C=N)/N=N/c1ccc(C(=O)O)cc1
InChIInChI=1S/C11H10N4O3/c1-13-10(16)9(6-12)15-14-8-4-2-7(3-5-8)11(17)18/h2-5,12H,1H3,(H,13,16)(H,17,18)/b15-14+
InChIKeyXRPIZWSDAYBPKR-CCEZHUSRSA-N
XLogP1.35
TPSA114.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-[(4-carboxyphenyl)diazenyl]-3-oxo-3-phenylprop-1-enylidene]azanide
CID 135796386
4-phenyldiazenylbenzoic acid
CID 15276
(E)-2-[(4-chlorophenyl)diazenyl]-3-hydroxy-N-methylbut-2-enamide
CID 137179746
4-[[(Z)-3-hydroxy-1,4,4-trimethoxy-1-oxobut-2-en-2-yl]diazenyl]benzoic acid
CID 135475559
4-[(2E)-2-[1-[(4-carboxyphenyl)diazenyl]-4-methyl-2-oxopentylidene]hydrazinyl]benzoic acid
CID 10000807
4-(trifluoromethyldiazenyl)benzoic acid
CID 21236546
4-[[4-[(4-carboxyphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]benzoic acid
CID 177296906
terephthalic acid
CID 160582437
(E)-2-[(3,4-dichlorophenyl)diazenyl]-3-hydroxy-N,4,4-trimethylpent-2-enamide
CID 137304129
4-[(3-hydroxyphenyl)diazenyl]benzoic acid
CID 101366550
(Z)-2-[(3,4-dichlorophenyl)diazenyl]-3-hydroxy-N-methylbut-2-enamide
CID 135599740
2-[[1-imino-3-(4-methylphenyl)-3-oxoprop-1-en-2-yl]diazenyl]benzoic acid
CID 176516674

Frequently Asked Questions

What is the IUPAC name of 4-[[1-imino-3-(methylamino)-3-oxoprop-1-en-2-yl]diazenyl]benzoic acid?
The IUPAC name of 4-[[1-imino-3-(methylamino)-3-oxoprop-1-en-2-yl]diazenyl]benzoic acid (CID 176532184) is 4-[[1-imino-3-(methylamino)-3-oxoprop-1-en-2-yl]diazenyl]benzoic acid.
What is the SMILES notation for 4-[[1-imino-3-(methylamino)-3-oxoprop-1-en-2-yl]diazenyl]benzoic acid?
The canonical SMILES for 4-[[1-imino-3-(methylamino)-3-oxoprop-1-en-2-yl]diazenyl]benzoic acid is CNC(=O)C(=C=N)/N=N/c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[1-imino-3-(methylamino)-3-oxoprop-1-en-2-yl]diazenyl]benzoic acid?
The InChIKey is XRPIZWSDAYBPKR-CCEZHUSRSA-N. The full InChI is InChI=1S/C11H10N4O3/c1-13-10(16)9(6-12)15-14-8-4-2-7(3-5-8)11(17)18/h2-5,12H,1H3,(H,13,16)(H,17,18)/b15-14+.
What are the key properties of 4-[[1-imino-3-(methylamino)-3-oxoprop-1-en-2-yl]diazenyl]benzoic acid?
4-[[1-imino-3-(methylamino)-3-oxoprop-1-en-2-yl]diazenyl]benzoic acid has a molecular weight of 246.23 g/mol, XLogP of 1.35, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-imino-3-(methylamino)-3-oxoprop-1-en-2-yl]diazenyl]benzoic acid is sourced from PubChem (CID 176532184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).