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

C17H13N3O3 — CID 176516674

IUPAC2-[[1-imino-3-(4-methylphenyl)-3-oxoprop-1-en-2-yl]diazenyl]benzoic acid
SMILESCc1ccc(C(=O)C(=C=N)/N=N/c2ccccc2C(=O)O)cc1
InChIInChI=1S/C17H13N3O3/c1-11-6-8-12(9-7-11)16(21)15(10-18)20-19-14-5-3-2-4-13(14)17(22)23/h2-9,18H,1H3,(H,22,23)/b20-19+
InChIKeyQNCQBFORVUKENX-FMQUCBEESA-N
MW307.31 g/mol
LogP3.79
Rot. Bonds5

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

2-[[1-imino-3-(4-methylphenyl)-3-oxoprop-1-en-2-yl]diazenyl]benzoic acid (PubChem CID 176516674) has the molecular formula C17H13N3O3 and a molecular weight of 307.31 g/mol. Its IUPAC name is 2-[[1-imino-3-(4-methylphenyl)-3-oxoprop-1-en-2-yl]diazenyl]benzoic acid.

Molecular Properties

Compound Name2-[[1-imino-3-(4-methylphenyl)-3-oxoprop-1-en-2-yl]diazenyl]benzoic acid
PubChem CID176516674
Molecular FormulaC17H13N3O3
Molecular Weight307.31 g/mol
Exact Mass307.10
IUPAC Name2-[[1-imino-3-(4-methylphenyl)-3-oxoprop-1-en-2-yl]diazenyl]benzoic acid
SMILESCc1ccc(C(=O)C(=C=N)/N=N/c2ccccc2C(=O)O)cc1
InChIInChI=1S/C17H13N3O3/c1-11-6-8-12(9-7-11)16(21)15(10-18)20-19-14-5-3-2-4-13(14)17(22)23/h2-9,18H,1H3,(H,22,23)/b20-19+
InChIKeyQNCQBFORVUKENX-FMQUCBEESA-N
XLogP3.79
TPSA102.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 53.79
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-[[1-imino-3-(4-methylphenyl)-3-oxoprop-1-en-2-yl]diazenyl]benzoic acid?
The IUPAC name of 2-[[1-imino-3-(4-methylphenyl)-3-oxoprop-1-en-2-yl]diazenyl]benzoic acid (CID 176516674) is 2-[[1-imino-3-(4-methylphenyl)-3-oxoprop-1-en-2-yl]diazenyl]benzoic acid.
What is the SMILES notation for 2-[[1-imino-3-(4-methylphenyl)-3-oxoprop-1-en-2-yl]diazenyl]benzoic acid?
The canonical SMILES for 2-[[1-imino-3-(4-methylphenyl)-3-oxoprop-1-en-2-yl]diazenyl]benzoic acid is Cc1ccc(C(=O)C(=C=N)/N=N/c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[[1-imino-3-(4-methylphenyl)-3-oxoprop-1-en-2-yl]diazenyl]benzoic acid?
The InChIKey is QNCQBFORVUKENX-FMQUCBEESA-N. The full InChI is InChI=1S/C17H13N3O3/c1-11-6-8-12(9-7-11)16(21)15(10-18)20-19-14-5-3-2-4-13(14)17(22)23/h2-9,18H,1H3,(H,22,23)/b20-19+.
What are the key properties of 2-[[1-imino-3-(4-methylphenyl)-3-oxoprop-1-en-2-yl]diazenyl]benzoic acid?
2-[[1-imino-3-(4-methylphenyl)-3-oxoprop-1-en-2-yl]diazenyl]benzoic acid has a molecular weight of 307.31 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-imino-3-(4-methylphenyl)-3-oxoprop-1-en-2-yl]diazenyl]benzoic acid is sourced from PubChem (CID 176516674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).