2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]propanoic acid

C12H12ClNO2 — CID 127027312

IUPAC2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]propanoic acid
SMILESCC(/N=C/C=C/c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C12H12ClNO2/c1-9(12(15)16)14-8-2-3-10-4-6-11(13)7-5-10/h2-9H,1H3,(H,15,16)/b3-2+,14-8+
InChIKeyQCWAINOMGCPTRP-SLCPPWGYSA-N
MW237.69 g/mol
LogP2.90
Rot. Bonds4

About 2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]propanoic acid

2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]propanoic acid (PubChem CID 127027312) has the molecular formula C12H12ClNO2 and a molecular weight of 237.69 g/mol. Its IUPAC name is 2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]propanoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]propanoic acid
PubChem CID127027312
Molecular FormulaC12H12ClNO2
Molecular Weight237.69 g/mol
Exact Mass237.06
IUPAC Name2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]propanoic acid
SMILESCC(/N=C/C=C/c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C12H12ClNO2/c1-9(12(15)16)14-8-2-3-10-4-6-11(13)7-5-10/h2-9H,1H3,(H,15,16)/b3-2+,14-8+
InChIKeyQCWAINOMGCPTRP-SLCPPWGYSA-N
XLogP2.90
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]propanoic acid?
The IUPAC name of 2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]propanoic acid (CID 127027312) is 2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]propanoic acid.
What is the SMILES notation for 2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]propanoic acid?
The canonical SMILES for 2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]propanoic acid is CC(/N=C/C=C/c1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]propanoic acid?
The InChIKey is QCWAINOMGCPTRP-SLCPPWGYSA-N. The full InChI is InChI=1S/C12H12ClNO2/c1-9(12(15)16)14-8-2-3-10-4-6-11(13)7-5-10/h2-9H,1H3,(H,15,16)/b3-2+,14-8+.
What are the key properties of 2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]propanoic acid?
2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]propanoic acid has a molecular weight of 237.69 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(4-chlorophenyl)prop-2-enylidene]amino]propanoic acid is sourced from PubChem (CID 127027312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).