benzyl (E)-3-(2-chlorophenyl)-2-cyanoprop-2-enoate

C17H12ClNO2 — CID 6532384

IUPACbenzyl (E)-3-(2-chlorophenyl)-2-cyanoprop-2-enoate
SMILESN#C/C(=C\c1ccccc1Cl)C(=O)OCc1ccccc1
InChIInChI=1S/C17H12ClNO2/c18-16-9-5-4-8-14(16)10-15(11-19)17(20)21-12-13-6-2-1-3-7-13/h1-10H,12H2/b15-10+
InChIKeyYTRXQJVKOGHTGQ-XNTDXEJSSA-N
MW297.74 g/mol
LogP3.99
Rot. Bonds4

About benzyl (E)-3-(2-chlorophenyl)-2-cyanoprop-2-enoate

benzyl (E)-3-(2-chlorophenyl)-2-cyanoprop-2-enoate (PubChem CID 6532384) has the molecular formula C17H12ClNO2 and a molecular weight of 297.74 g/mol. Its IUPAC name is benzyl (E)-3-(2-chlorophenyl)-2-cyanoprop-2-enoate.

Molecular Properties

Compound Namebenzyl (E)-3-(2-chlorophenyl)-2-cyanoprop-2-enoate
PubChem CID6532384
Molecular FormulaC17H12ClNO2
Molecular Weight297.74 g/mol
Exact Mass297.06
IUPAC Namebenzyl (E)-3-(2-chlorophenyl)-2-cyanoprop-2-enoate
SMILESN#C/C(=C\c1ccccc1Cl)C(=O)OCc1ccccc1
InChIInChI=1S/C17H12ClNO2/c18-16-9-5-4-8-14(16)10-15(11-19)17(20)21-12-13-6-2-1-3-7-13/h1-10H,12H2/b15-10+
InChIKeyYTRXQJVKOGHTGQ-XNTDXEJSSA-N
XLogP3.99
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 53.99
H-Bond Donors ≤ 50
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

benzyl (Z)-2-cyano-3-(2,3,4-trimethoxyphenyl)prop-2-enoate
CID 6275024
ethyl (E)-2-cyano-3-(2,3-dichlorophenyl)prop-2-enoate
CID 6243078
3-(2-chlorophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoic acid
CID 68604703
(4-tert-butylphenyl)methyl 2-cyano-3-phenylprop-2-enoate
CID 4200264
benzyl (Z)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 6388789
benzyl (E)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 6211755
benzyl (E)-2-cyano-3-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7652159
benzyl 2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 4778573
2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]benzoic acid
CID 139578032
methyl (Z)-3-[2-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate
CID 23007391
methyl 3-[2-[(2-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate
CID 4778396
2-[(E)-2-cyano-3-phenylprop-2-enoyl]oxyethyl (E)-2-cyano-3-phenylprop-2-enoate
CID 2426764

Frequently Asked Questions

What is the IUPAC name of benzyl (E)-3-(2-chlorophenyl)-2-cyanoprop-2-enoate?
The IUPAC name of benzyl (E)-3-(2-chlorophenyl)-2-cyanoprop-2-enoate (CID 6532384) is benzyl (E)-3-(2-chlorophenyl)-2-cyanoprop-2-enoate.
What is the SMILES notation for benzyl (E)-3-(2-chlorophenyl)-2-cyanoprop-2-enoate?
The canonical SMILES for benzyl (E)-3-(2-chlorophenyl)-2-cyanoprop-2-enoate is N#C/C(=C\c1ccccc1Cl)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (E)-3-(2-chlorophenyl)-2-cyanoprop-2-enoate?
The InChIKey is YTRXQJVKOGHTGQ-XNTDXEJSSA-N. The full InChI is InChI=1S/C17H12ClNO2/c18-16-9-5-4-8-14(16)10-15(11-19)17(20)21-12-13-6-2-1-3-7-13/h1-10H,12H2/b15-10+.
What are the key properties of benzyl (E)-3-(2-chlorophenyl)-2-cyanoprop-2-enoate?
benzyl (E)-3-(2-chlorophenyl)-2-cyanoprop-2-enoate has a molecular weight of 297.74 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (E)-3-(2-chlorophenyl)-2-cyanoprop-2-enoate is sourced from PubChem (CID 6532384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).