2-[(3-methoxyphenyl)diazenyl]-3-oxohexanoic acid

C13H16N2O4 — CID 123431931

IUPAC2-[(3-methoxyphenyl)diazenyl]-3-oxohexanoic acid
SMILESCCCC(=O)C(/N=N/c1cccc(OC)c1)C(=O)O
InChIInChI=1S/C13H16N2O4/c1-3-5-11(16)12(13(17)18)15-14-9-6-4-7-10(8-9)19-2/h4,6-8,12H,3,5H2,1-2H3,(H,17,18)/b15-14+
InChIKeyIVMZNOWBOPUIAC-CCEZHUSRSA-N
MW264.28 g/mol
LogP2.60
Rot. Bonds7

About 2-[(3-methoxyphenyl)diazenyl]-3-oxohexanoic acid

2-[(3-methoxyphenyl)diazenyl]-3-oxohexanoic acid (PubChem CID 123431931) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 2-[(3-methoxyphenyl)diazenyl]-3-oxohexanoic acid.

Molecular Properties

Compound Name2-[(3-methoxyphenyl)diazenyl]-3-oxohexanoic acid
PubChem CID123431931
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name2-[(3-methoxyphenyl)diazenyl]-3-oxohexanoic acid
SMILESCCCC(=O)C(/N=N/c1cccc(OC)c1)C(=O)O
InChIInChI=1S/C13H16N2O4/c1-3-5-11(16)12(13(17)18)15-14-9-6-4-7-10(8-9)19-2/h4,6-8,12H,3,5H2,1-2H3,(H,17,18)/b15-14+
InChIKeyIVMZNOWBOPUIAC-CCEZHUSRSA-N
XLogP2.60
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

2-(3-methoxyphenyl)hexan-3-one
CID 83047977
4-(3-methoxyphenyl)-3-methyloctane-2,5-dione
CID 70564422
2-(butanoylamino)-2-(3-methoxyphenyl)acetic acid
CID 112508886
dimethyl (E)-3-hydroxy-2-[(3-methoxyphenyl)diazenyl]pent-2-enedioate
CID 137177101
butanoic acid;3-methoxybenzaldehyde
CID 143463014
4-[(3-methoxyphenyl)diazenyl]benzene-1,3-dicarboxylic acid
CID 139851917
2-(3-methoxyphenoxy)-2-methylbutanoic acid
CID 114987502
2,2-bis(3-methoxyphenyl)acetic acid
CID 67016131
2-hydroxy-3-(3-methoxyphenoxy)propanoic acid
CID 105465737
(3-methoxyphenyl)-[(3-methoxyphenyl)methyl]diazene
CID 157276293
2-(3-methoxyphenyl)sulfanylpropanedioic acid
CID 19596217
N-[(1S)-1-(3-methoxyphenyl)ethyl]butanamide
CID 40636094

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyphenyl)diazenyl]-3-oxohexanoic acid?
The IUPAC name of 2-[(3-methoxyphenyl)diazenyl]-3-oxohexanoic acid (CID 123431931) is 2-[(3-methoxyphenyl)diazenyl]-3-oxohexanoic acid.
What is the SMILES notation for 2-[(3-methoxyphenyl)diazenyl]-3-oxohexanoic acid?
The canonical SMILES for 2-[(3-methoxyphenyl)diazenyl]-3-oxohexanoic acid is CCCC(=O)C(/N=N/c1cccc(OC)c1)C(=O)O.
What is the InChIKey of 2-[(3-methoxyphenyl)diazenyl]-3-oxohexanoic acid?
The InChIKey is IVMZNOWBOPUIAC-CCEZHUSRSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-3-5-11(16)12(13(17)18)15-14-9-6-4-7-10(8-9)19-2/h4,6-8,12H,3,5H2,1-2H3,(H,17,18)/b15-14+.
What are the key properties of 2-[(3-methoxyphenyl)diazenyl]-3-oxohexanoic acid?
2-[(3-methoxyphenyl)diazenyl]-3-oxohexanoic acid has a molecular weight of 264.28 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxyphenyl)diazenyl]-3-oxohexanoic acid is sourced from PubChem (CID 123431931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).