3-(5-chloro-2-methoxyphenyl)-2-cyanopent-2-enoic acid

C13H12ClNO3 — CID 66935343

IUPAC3-(5-chloro-2-methoxyphenyl)-2-cyanopent-2-enoic acid
SMILESCCC(=C(C#N)C(=O)O)c1cc(Cl)ccc1OC
InChIInChI=1S/C13H12ClNO3/c1-3-9(11(7-15)13(16)17)10-6-8(14)4-5-12(10)18-2/h4-6H,3H2,1-2H3,(H,16,17)
InChIKeyKFXKRTZYEJMRKM-UHFFFAOYSA-N
MW265.70 g/mol
LogP3.12
Rot. Bonds4

About 3-(5-chloro-2-methoxyphenyl)-2-cyanopent-2-enoic acid

3-(5-chloro-2-methoxyphenyl)-2-cyanopent-2-enoic acid (PubChem CID 66935343) has the molecular formula C13H12ClNO3 and a molecular weight of 265.70 g/mol. Its IUPAC name is 3-(5-chloro-2-methoxyphenyl)-2-cyanopent-2-enoic acid.

Molecular Properties

Compound Name3-(5-chloro-2-methoxyphenyl)-2-cyanopent-2-enoic acid
PubChem CID66935343
Molecular FormulaC13H12ClNO3
Molecular Weight265.70 g/mol
Exact Mass265.05
IUPAC Name3-(5-chloro-2-methoxyphenyl)-2-cyanopent-2-enoic acid
SMILESCCC(=C(C#N)C(=O)O)c1cc(Cl)ccc1OC
InChIInChI=1S/C13H12ClNO3/c1-3-9(11(7-15)13(16)17)10-6-8(14)4-5-12(10)18-2/h4-6H,3H2,1-2H3,(H,16,17)
InChIKeyKFXKRTZYEJMRKM-UHFFFAOYSA-N
XLogP3.12
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyanopent-2-enoic acid
CID 144790507
5-chloro-2-methoxybenzoate
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2-(5-chloro-2-methoxyphenyl)-3-methylbut-2-enenitrile
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3-(5-chloro-2-methoxyphenyl)-2-methyl-3-oxopropanenitrile
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2-[chloro-(5-chloro-2-methoxyphenyl)methylidene]pentanenitrile
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1-(5-chloro-2-methoxyphenyl)-2,2-dimethylpropan-1-one
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2-amino-3-(5-chloro-2-methoxyphenyl)-3-oxopropanenitrile
CID 131859135
3-(5-chloro-2-methoxyphenyl)-3-oxo-2-phenylpropanenitrile
CID 43333812
5-chloro-N'-(5-chloro-2-methoxybenzoyl)-2-methoxybenzohydrazide
CID 7922079
5-chloro-N-(2-cyanopropyl)-N-ethyl-2-methoxybenzamide
CID 54988535
ethyl (E)-3-(2-acetyloxy-5-chlorophenyl)-2-cyano-3-hydroxyprop-2-enoate
CID 54680763
1-(5-chloro-2-methoxyphenyl)pent-3-yn-1-one
CID 114964917

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methoxyphenyl)-2-cyanopent-2-enoic acid?
The IUPAC name of 3-(5-chloro-2-methoxyphenyl)-2-cyanopent-2-enoic acid (CID 66935343) is 3-(5-chloro-2-methoxyphenyl)-2-cyanopent-2-enoic acid.
What is the SMILES notation for 3-(5-chloro-2-methoxyphenyl)-2-cyanopent-2-enoic acid?
The canonical SMILES for 3-(5-chloro-2-methoxyphenyl)-2-cyanopent-2-enoic acid is CCC(=C(C#N)C(=O)O)c1cc(Cl)ccc1OC.
What is the InChIKey of 3-(5-chloro-2-methoxyphenyl)-2-cyanopent-2-enoic acid?
The InChIKey is KFXKRTZYEJMRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO3/c1-3-9(11(7-15)13(16)17)10-6-8(14)4-5-12(10)18-2/h4-6H,3H2,1-2H3,(H,16,17).
What are the key properties of 3-(5-chloro-2-methoxyphenyl)-2-cyanopent-2-enoic acid?
3-(5-chloro-2-methoxyphenyl)-2-cyanopent-2-enoic acid has a molecular weight of 265.70 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methoxyphenyl)-2-cyanopent-2-enoic acid is sourced from PubChem (CID 66935343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).