4-[[(E)-pent-3-enyl]carbamoyl]benzoic acid

C13H15NO3 — CID 115910429

IUPAC4-[[(E)-pent-3-enyl]carbamoyl]benzoic acid
SMILESC/C=C/CCNC(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C13H15NO3/c1-2-3-4-9-14-12(15)10-5-7-11(8-6-10)13(16)17/h2-3,5-8H,4,9H2,1H3,(H,14,15)(H,16,17)/b3-2+
InChIKeyHLFVMZVZWKNMPM-NSCUHMNNSA-N
MW233.27 g/mol
LogP2.08
Rot. Bonds5

About 4-[[(E)-pent-3-enyl]carbamoyl]benzoic acid

4-[[(E)-pent-3-enyl]carbamoyl]benzoic acid (PubChem CID 115910429) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 4-[[(E)-pent-3-enyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[(E)-pent-3-enyl]carbamoyl]benzoic acid
PubChem CID115910429
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name4-[[(E)-pent-3-enyl]carbamoyl]benzoic acid
SMILESC/C=C/CCNC(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C13H15NO3/c1-2-3-4-9-14-12(15)10-5-7-11(8-6-10)13(16)17/h2-3,5-8H,4,9H2,1H3,(H,14,15)(H,16,17)/b3-2+
InChIKeyHLFVMZVZWKNMPM-NSCUHMNNSA-N
XLogP2.08
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-N-[(E)-pent-3-enyl]benzamide
CID 115628167
N-[(E)-pent-3-enyl]-4-prop-2-enoxybenzamide
CID 115627677
6-chloro-N-[(E)-pent-3-enyl]pyridine-3-carboxamide
CID 115627725
N-[(E)-pent-3-enyl]pyrimidine-5-carboxamide
CID 104626323
3-methoxy-4-methyl-N-[(E)-pent-3-enyl]benzamide
CID 115628304
1-N,4-N-bis(but-2-enyl)benzene-1,4-dicarboxamide
CID 54039627
3,4,5-trifluoro-N-[(E)-pent-3-enyl]benzamide
CID 115627840
4-(3,3-dimethylbutylcarbamoyl)benzoic acid
CID 113227854
4-(3-carboxypropylcarbamoyl)benzoic acid
CID 119112063
4-[(3-amino-3-oxopropyl)carbamoyl]benzoic acid
CID 43553914
N-[1-oxo-1-[[(E)-pent-3-enyl]amino]propan-2-yl]benzamide
CID 115628431
4-fluoro-3-nitro-N-[(E)-pent-3-enyl]benzamide
CID 115628138

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-pent-3-enyl]carbamoyl]benzoic acid?
The IUPAC name of 4-[[(E)-pent-3-enyl]carbamoyl]benzoic acid (CID 115910429) is 4-[[(E)-pent-3-enyl]carbamoyl]benzoic acid.
What is the SMILES notation for 4-[[(E)-pent-3-enyl]carbamoyl]benzoic acid?
The canonical SMILES for 4-[[(E)-pent-3-enyl]carbamoyl]benzoic acid is C/C=C/CCNC(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(E)-pent-3-enyl]carbamoyl]benzoic acid?
The InChIKey is HLFVMZVZWKNMPM-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H15NO3/c1-2-3-4-9-14-12(15)10-5-7-11(8-6-10)13(16)17/h2-3,5-8H,4,9H2,1H3,(H,14,15)(H,16,17)/b3-2+.
What are the key properties of 4-[[(E)-pent-3-enyl]carbamoyl]benzoic acid?
4-[[(E)-pent-3-enyl]carbamoyl]benzoic acid has a molecular weight of 233.27 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-pent-3-enyl]carbamoyl]benzoic acid is sourced from PubChem (CID 115910429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).