2-(3-chloro-4-methoxyphenyl)prop-2-enenitrile

C10H8ClNO — CID 82075902

IUPAC2-(3-chloro-4-methoxyphenyl)prop-2-enenitrile
SMILESC=C(C#N)c1ccc(OC)c(Cl)c1
InChIInChI=1S/C10H8ClNO/c1-7(6-12)8-3-4-10(13-2)9(11)5-8/h3-5H,1H2,2H3
InChIKeyNKVCCSZXFYKAPN-UHFFFAOYSA-N
MW193.63 g/mol
LogP2.89
Rot. Bonds2

About 2-(3-chloro-4-methoxyphenyl)prop-2-enenitrile

2-(3-chloro-4-methoxyphenyl)prop-2-enenitrile (PubChem CID 82075902) has the molecular formula C10H8ClNO and a molecular weight of 193.63 g/mol. Its IUPAC name is 2-(3-chloro-4-methoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(3-chloro-4-methoxyphenyl)prop-2-enenitrile
PubChem CID82075902
Molecular FormulaC10H8ClNO
Molecular Weight193.63 g/mol
Exact Mass193.03
IUPAC Name2-(3-chloro-4-methoxyphenyl)prop-2-enenitrile
SMILESC=C(C#N)c1ccc(OC)c(Cl)c1
InChIInChI=1S/C10H8ClNO/c1-7(6-12)8-3-4-10(13-2)9(11)5-8/h3-5H,1H2,2H3
InChIKeyNKVCCSZXFYKAPN-UHFFFAOYSA-N
XLogP2.89
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.63
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-fluoro-4-methoxyphenyl)prop-2-enenitrile
CID 19830824
2-chloro-1-methoxy-4-(1-phenylethenyl)benzene
CID 71342253
1-(3-chloro-4-methoxyphenyl)-2-methylidenebutan-1-one
CID 11629961
[1-(3-chloro-4-methoxyphenyl)-3-methyl-1-oxobutan-2-yl] thiocyanate
CID 156850127
2-(3-chloro-4-methoxyphenyl)-2-methylpropanenitrile
CID 82077904
N'-amino-3-chloro-4-methoxybenzenecarboximidamide
CID 77052841
2-(4-bromophenyl)-3-(3-chloro-4-methoxyphenyl)prop-2-enenitrile
CID 2889535
(Z)-2-(4-bromophenyl)-3-(3-chloro-4-methoxyphenyl)prop-2-enenitrile
CID 2271361
1-(3-chloro-4-methoxyphenyl)-3-(dimethylamino)prop-2-yn-1-one
CID 116825445
2-amino-1-(3-chloro-4-methoxyphenyl)ethanone
CID 79002249
(Z)-3-(5-chloro-2,4-dimethoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile
CID 912086
(2S)-2-bromo-1-(3-chloro-4-methoxyphenyl)propan-1-one
CID 93257982

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methoxyphenyl)prop-2-enenitrile?
The IUPAC name of 2-(3-chloro-4-methoxyphenyl)prop-2-enenitrile (CID 82075902) is 2-(3-chloro-4-methoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for 2-(3-chloro-4-methoxyphenyl)prop-2-enenitrile?
The canonical SMILES for 2-(3-chloro-4-methoxyphenyl)prop-2-enenitrile is C=C(C#N)c1ccc(OC)c(Cl)c1.
What is the InChIKey of 2-(3-chloro-4-methoxyphenyl)prop-2-enenitrile?
The InChIKey is NKVCCSZXFYKAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO/c1-7(6-12)8-3-4-10(13-2)9(11)5-8/h3-5H,1H2,2H3.
What are the key properties of 2-(3-chloro-4-methoxyphenyl)prop-2-enenitrile?
2-(3-chloro-4-methoxyphenyl)prop-2-enenitrile has a molecular weight of 193.63 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 82075902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).