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

C10H8ClNO — CID 74864079

IUPAC3-chloro-3-(2-methoxyphenyl)prop-2-enenitrile
SMILESCOc1ccccc1C(Cl)=CC#N
InChIInChI=1S/C10H8ClNO/c1-13-10-5-3-2-4-8(10)9(11)6-7-12/h2-6H,1H3
InChIKeyIUJQARPKZVUQJL-UHFFFAOYSA-N
MW193.63 g/mol
LogP2.80
Rot. Bonds2

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

3-chloro-3-(2-methoxyphenyl)prop-2-enenitrile (PubChem CID 74864079) has the molecular formula C10H8ClNO and a molecular weight of 193.63 g/mol. Its IUPAC name is 3-chloro-3-(2-methoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-chloro-3-(2-methoxyphenyl)prop-2-enenitrile
PubChem CID74864079
Molecular FormulaC10H8ClNO
Molecular Weight193.63 g/mol
Exact Mass193.03
IUPAC Name3-chloro-3-(2-methoxyphenyl)prop-2-enenitrile
SMILESCOc1ccccc1C(Cl)=CC#N
InChIInChI=1S/C10H8ClNO/c1-13-10-5-3-2-4-8(10)9(11)6-7-12/h2-6H,1H3
InChIKeyIUJQARPKZVUQJL-UHFFFAOYSA-N
XLogP2.80
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 ≤ 52.80
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

(Z)-3-chloro-3-(2,6-dimethoxyphenyl)prop-2-enenitrile
CID 43155465
(Z)-2-(2-methoxyphenyl)but-2-enedinitrile
CID 67067007
3-chloro-3-(2-methylsulfanylphenyl)prop-2-enenitrile
CID 79217951
3-chloro-3-(2-methoxyphenyl)-2-phenylprop-2-enenitrile
CID 76922450
1-[(Z)-1,2-dichloroprop-1-enyl]-2-methoxybenzene
CID 118255169
2-chloro-2-(2-methoxyphenyl)ethenone
CID 87462542
(Z)-3-chloro-3-(2,3-dichlorophenyl)prop-2-enenitrile
CID 43155466
1-[(E)-1-chloro-2-nitroethenyl]-2-methoxybenzene
CID 154718283
N-(2,2-dichloroethenyl)-2-methoxybenzamide
CID 12837648
2-[3-chloro-3-(2-methoxyphenyl)prop-2-enyl]isoindole-1,3-dione
CID 173405990
1,3-bis(2-methoxyphenyl)propane-1,3-dione
CID 15664665
N-ethynyl-2-methoxybenzenecarboximidoyl chloride
CID 166806658

Frequently Asked Questions

What is the IUPAC name of 3-chloro-3-(2-methoxyphenyl)prop-2-enenitrile?
The IUPAC name of 3-chloro-3-(2-methoxyphenyl)prop-2-enenitrile (CID 74864079) is 3-chloro-3-(2-methoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for 3-chloro-3-(2-methoxyphenyl)prop-2-enenitrile?
The canonical SMILES for 3-chloro-3-(2-methoxyphenyl)prop-2-enenitrile is COc1ccccc1C(Cl)=CC#N.
What is the InChIKey of 3-chloro-3-(2-methoxyphenyl)prop-2-enenitrile?
The InChIKey is IUJQARPKZVUQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO/c1-13-10-5-3-2-4-8(10)9(11)6-7-12/h2-6H,1H3.
What are the key properties of 3-chloro-3-(2-methoxyphenyl)prop-2-enenitrile?
3-chloro-3-(2-methoxyphenyl)prop-2-enenitrile has a molecular weight of 193.63 g/mol, XLogP of 2.80, 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-methoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 74864079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).