3-chloro-3-(2-methoxy-5-methylphenyl)-2-methylprop-2-enenitrile

C12H12ClNO — CID 76945577

IUPAC3-chloro-3-(2-methoxy-5-methylphenyl)-2-methylprop-2-enenitrile
SMILESCOc1ccc(C)cc1C(Cl)=C(C)C#N
InChIInChI=1S/C12H12ClNO/c1-8-4-5-11(15-3)10(6-8)12(13)9(2)7-14/h4-6H,1-3H3
InChIKeyJFHVWIBGPCZHHH-UHFFFAOYSA-N
MW221.69 g/mol
LogP3.50
Rot. Bonds2

About 3-chloro-3-(2-methoxy-5-methylphenyl)-2-methylprop-2-enenitrile

3-chloro-3-(2-methoxy-5-methylphenyl)-2-methylprop-2-enenitrile (PubChem CID 76945577) has the molecular formula C12H12ClNO and a molecular weight of 221.69 g/mol. Its IUPAC name is 3-chloro-3-(2-methoxy-5-methylphenyl)-2-methylprop-2-enenitrile.

Molecular Properties

Compound Name3-chloro-3-(2-methoxy-5-methylphenyl)-2-methylprop-2-enenitrile
PubChem CID76945577
Molecular FormulaC12H12ClNO
Molecular Weight221.69 g/mol
Exact Mass221.06
IUPAC Name3-chloro-3-(2-methoxy-5-methylphenyl)-2-methylprop-2-enenitrile
SMILESCOc1ccc(C)cc1C(Cl)=C(C)C#N
InChIInChI=1S/C12H12ClNO/c1-8-4-5-11(15-3)10(6-8)12(13)9(2)7-14/h4-6H,1-3H3
InChIKeyJFHVWIBGPCZHHH-UHFFFAOYSA-N
XLogP3.50
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.69
LogP ≤ 53.50
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

3-(2-bromo-5-methoxyphenyl)-3-chloro-2-methylprop-2-enenitrile
CID 76922515
(E)-3-chloro-3-(4-fluoro-3-methoxyphenyl)-2-methylprop-2-enenitrile
CID 81284713
2-(5-chloro-2-methoxyphenyl)-3-methylbut-2-enenitrile
CID 82080163
N-[1-(2-methoxy-5-methylphenyl)ethylidene]hydroxylamine
CID 74880473
3-chloro-3-(3,4-dimethylphenyl)-2-methylprop-2-enenitrile
CID 76922430
bis((Z)-1-(2-methoxy-5-methylphenyl)prop-1-ene-1,2-dithiolate);nickel
CID 58219100
(E)-3-(2,5-dimethylphenyl)but-2-enenitrile
CID 46919401
2-(2,5-dimethoxyphenyl)-3-methylbut-2-enenitrile
CID 82078956
2-[chloro-(5-chloro-2-methoxyphenyl)methylidene]pentanenitrile
CID 79405531
3-chloro-3-(2-methoxyphenyl)prop-2-enenitrile
CID 74864079
2-(2-methoxy-5-methylbenzoyl)butanenitrile
CID 62503537
N-[(1R,3R)-3-cyanocyclopentyl]-2-methoxy-5-methylbenzamide
CID 99777899

Frequently Asked Questions

What is the IUPAC name of 3-chloro-3-(2-methoxy-5-methylphenyl)-2-methylprop-2-enenitrile?
The IUPAC name of 3-chloro-3-(2-methoxy-5-methylphenyl)-2-methylprop-2-enenitrile (CID 76945577) is 3-chloro-3-(2-methoxy-5-methylphenyl)-2-methylprop-2-enenitrile.
What is the SMILES notation for 3-chloro-3-(2-methoxy-5-methylphenyl)-2-methylprop-2-enenitrile?
The canonical SMILES for 3-chloro-3-(2-methoxy-5-methylphenyl)-2-methylprop-2-enenitrile is COc1ccc(C)cc1C(Cl)=C(C)C#N.
What is the InChIKey of 3-chloro-3-(2-methoxy-5-methylphenyl)-2-methylprop-2-enenitrile?
The InChIKey is JFHVWIBGPCZHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO/c1-8-4-5-11(15-3)10(6-8)12(13)9(2)7-14/h4-6H,1-3H3.
What are the key properties of 3-chloro-3-(2-methoxy-5-methylphenyl)-2-methylprop-2-enenitrile?
3-chloro-3-(2-methoxy-5-methylphenyl)-2-methylprop-2-enenitrile has a molecular weight of 221.69 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-3-(2-methoxy-5-methylphenyl)-2-methylprop-2-enenitrile is sourced from PubChem (CID 76945577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).