(E)-3-[4-[chloro(cyano)methyl]phenyl]prop-2-enoic acid

C11H8ClNO2 — CID 25164777

IUPAC(E)-3-[4-[chloro(cyano)methyl]phenyl]prop-2-enoic acid
SMILESN#CC(Cl)c1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C11H8ClNO2/c12-10(7-13)9-4-1-8(2-5-9)3-6-11(14)15/h1-6,10H,(H,14,15)/b6-3+
InChIKeyFFTHCLOZEYQWQH-ZZXKWVIFSA-N
MW221.64 g/mol
LogP2.59
Rot. Bonds3

About (E)-3-[4-[chloro(cyano)methyl]phenyl]prop-2-enoic acid

(E)-3-[4-[chloro(cyano)methyl]phenyl]prop-2-enoic acid (PubChem CID 25164777) has the molecular formula C11H8ClNO2 and a molecular weight of 221.64 g/mol. Its IUPAC name is (E)-3-[4-[chloro(cyano)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[chloro(cyano)methyl]phenyl]prop-2-enoic acid
PubChem CID25164777
Molecular FormulaC11H8ClNO2
Molecular Weight221.64 g/mol
Exact Mass221.02
IUPAC Name(E)-3-[4-[chloro(cyano)methyl]phenyl]prop-2-enoic acid
SMILESN#CC(Cl)c1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C11H8ClNO2/c12-10(7-13)9-4-1-8(2-5-9)3-6-11(14)15/h1-6,10H,(H,14,15)/b6-3+
InChIKeyFFTHCLOZEYQWQH-ZZXKWVIFSA-N
XLogP2.59
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.64
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[1-(1-cyanoethylsulfonylamino)ethyl]phenyl]prop-2-enoic acid
CID 77072872
(E)-3-(4-chlorophenyl)prop-2-enoic acid;silver
CID 88781807
3-[4-(1-bromo-2-oxopropyl)phenyl]prop-2-enoic acid
CID 131409072
2-chloro-3-oxo-5-phenylpent-4-enenitrile
CID 176654493
(E)-3-(4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3-13C3)prop-2-enoic acid
CID 175665468
3-(4-carbonochloridoylphenyl)prop-2-enoic acid
CID 85441841
(Z)-3-phenylprop-2-enoic acid
CID 5372954
(E)-3-(4-methylphenyl)prop-2-enoic acid
CID 731767
tris(3-(4-hydroxyphenyl)prop-2-enoic acid);lanthanum
CID 153328544
azanium 4-[(E)-2-carboxyethenyl]phenolate
CID 54720228
(E)-3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]prop-2-enoic acid
CID 169482234
3-phenylprop-2-enoic acid;hydrofluoride
CID 159150390

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[chloro(cyano)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[chloro(cyano)methyl]phenyl]prop-2-enoic acid (CID 25164777) is (E)-3-[4-[chloro(cyano)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[chloro(cyano)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[chloro(cyano)methyl]phenyl]prop-2-enoic acid is N#CC(Cl)c1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-[chloro(cyano)methyl]phenyl]prop-2-enoic acid?
The InChIKey is FFTHCLOZEYQWQH-ZZXKWVIFSA-N. The full InChI is InChI=1S/C11H8ClNO2/c12-10(7-13)9-4-1-8(2-5-9)3-6-11(14)15/h1-6,10H,(H,14,15)/b6-3+.
What are the key properties of (E)-3-[4-[chloro(cyano)methyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[chloro(cyano)methyl]phenyl]prop-2-enoic acid has a molecular weight of 221.64 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[chloro(cyano)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 25164777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).