2-[3-(3-chlorophenyl)prop-2-enoxyamino]but-2-enoic acid

C13H14ClNO3 — CID 57209553

IUPAC2-[3-(3-chlorophenyl)prop-2-enoxyamino]but-2-enoic acid
SMILESCC=C(NOCC=Cc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C13H14ClNO3/c1-2-12(13(16)17)15-18-8-4-6-10-5-3-7-11(14)9-10/h2-7,9,15H,8H2,1H3,(H,16,17)
InChIKeyQPTVZEHLKBYLRE-UHFFFAOYSA-N
MW267.71 g/mol
LogP2.86
Rot. Bonds6

About 2-[3-(3-chlorophenyl)prop-2-enoxyamino]but-2-enoic acid

2-[3-(3-chlorophenyl)prop-2-enoxyamino]but-2-enoic acid (PubChem CID 57209553) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is 2-[3-(3-chlorophenyl)prop-2-enoxyamino]but-2-enoic acid.

Molecular Properties

Compound Name2-[3-(3-chlorophenyl)prop-2-enoxyamino]but-2-enoic acid
PubChem CID57209553
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Name2-[3-(3-chlorophenyl)prop-2-enoxyamino]but-2-enoic acid
SMILESCC=C(NOCC=Cc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C13H14ClNO3/c1-2-12(13(16)17)15-18-8-4-6-10-5-3-7-11(14)9-10/h2-7,9,15H,8H2,1H3,(H,16,17)
InChIKeyQPTVZEHLKBYLRE-UHFFFAOYSA-N
XLogP2.86
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chlorophenyl)prop-2-enoxyamino]but-2-enoic acid?
The IUPAC name of 2-[3-(3-chlorophenyl)prop-2-enoxyamino]but-2-enoic acid (CID 57209553) is 2-[3-(3-chlorophenyl)prop-2-enoxyamino]but-2-enoic acid.
What is the SMILES notation for 2-[3-(3-chlorophenyl)prop-2-enoxyamino]but-2-enoic acid?
The canonical SMILES for 2-[3-(3-chlorophenyl)prop-2-enoxyamino]but-2-enoic acid is CC=C(NOCC=Cc1cccc(Cl)c1)C(=O)O.
What is the InChIKey of 2-[3-(3-chlorophenyl)prop-2-enoxyamino]but-2-enoic acid?
The InChIKey is QPTVZEHLKBYLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3/c1-2-12(13(16)17)15-18-8-4-6-10-5-3-7-11(14)9-10/h2-7,9,15H,8H2,1H3,(H,16,17).
What are the key properties of 2-[3-(3-chlorophenyl)prop-2-enoxyamino]but-2-enoic acid?
2-[3-(3-chlorophenyl)prop-2-enoxyamino]but-2-enoic acid has a molecular weight of 267.71 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chlorophenyl)prop-2-enoxyamino]but-2-enoic acid is sourced from PubChem (CID 57209553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).