5-(3-nitrophenyl)hex-4-enoic acid

C12H13NO4 — CID 131886614

IUPAC5-(3-nitrophenyl)hex-4-enoic acid
SMILESCC(=CCCC(=O)O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H13NO4/c1-9(4-2-7-12(14)15)10-5-3-6-11(8-10)13(16)17/h3-6,8H,2,7H2,1H3,(H,14,15)
InChIKeyRJOJUDISSYOXEU-UHFFFAOYSA-N
MW235.24 g/mol
LogP2.86
Rot. Bonds5

About 5-(3-nitrophenyl)hex-4-enoic acid

5-(3-nitrophenyl)hex-4-enoic acid (PubChem CID 131886614) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 5-(3-nitrophenyl)hex-4-enoic acid.

Molecular Properties

Compound Name5-(3-nitrophenyl)hex-4-enoic acid
PubChem CID131886614
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name5-(3-nitrophenyl)hex-4-enoic acid
SMILESCC(=CCCC(=O)O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H13NO4/c1-9(4-2-7-12(14)15)10-5-3-6-11(8-10)13(16)17/h3-6,8H,2,7H2,1H3,(H,14,15)
InChIKeyRJOJUDISSYOXEU-UHFFFAOYSA-N
XLogP2.86
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

bis[(Z)-3-(3-nitrophenyl)but-2-enyl] carbonate
CID 135376037
methyl 3-(3-nitrophenyl)but-2-enoate
CID 123494832
4-[2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]-4-oxobutanoic acid
CID 3478000
(E)-4-hydroxy-3-(3-nitrophenyl)pent-3-en-2-one
CID 15191174
cycloheptane;1-(3-nitrophenyl)ethanone
CID 142103484
4-methyl-4-[(3-nitrobenzoyl)amino]pentanoic acid
CID 62043921
3,3-dimethyl-4-(3-nitrophenyl)-4-oxobutanoic acid
CID 45156420
3-[carboxymethyl-(3-nitrobenzoyl)amino]propanoic acid
CID 82326044
ethyl (Z)-2,3-difluoro-3-(3-nitrophenyl)prop-2-enoate
CID 11708669
2-(3-nitrobenzoyl)oxyacetic acid
CID 86135249
2-[carboxymethyl-(3-nitrobenzoyl)amino]acetic acid
CID 63651373
3-(3-nitroanilino)propanoic acid
CID 3428930

Frequently Asked Questions

What is the IUPAC name of 5-(3-nitrophenyl)hex-4-enoic acid?
The IUPAC name of 5-(3-nitrophenyl)hex-4-enoic acid (CID 131886614) is 5-(3-nitrophenyl)hex-4-enoic acid.
What is the SMILES notation for 5-(3-nitrophenyl)hex-4-enoic acid?
The canonical SMILES for 5-(3-nitrophenyl)hex-4-enoic acid is CC(=CCCC(=O)O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-(3-nitrophenyl)hex-4-enoic acid?
The InChIKey is RJOJUDISSYOXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-9(4-2-7-12(14)15)10-5-3-6-11(8-10)13(16)17/h3-6,8H,2,7H2,1H3,(H,14,15).
What are the key properties of 5-(3-nitrophenyl)hex-4-enoic acid?
5-(3-nitrophenyl)hex-4-enoic acid has a molecular weight of 235.24 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-nitrophenyl)hex-4-enoic acid is sourced from PubChem (CID 131886614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).