3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enenitrile

C11H10ClNO2 — CID 76913713

IUPAC3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(C=CC#N)cc(Cl)c1OC
InChIInChI=1S/C11H10ClNO2/c1-14-10-7-8(4-3-5-13)6-9(12)11(10)15-2/h3-4,6-7H,1-2H3
InChIKeyUSNVOYCZXDVNJD-UHFFFAOYSA-N
MW223.66 g/mol
LogP2.89
Rot. Bonds3

About 3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enenitrile

3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enenitrile (PubChem CID 76913713) has the molecular formula C11H10ClNO2 and a molecular weight of 223.66 g/mol. Its IUPAC name is 3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enenitrile
PubChem CID76913713
Molecular FormulaC11H10ClNO2
Molecular Weight223.66 g/mol
Exact Mass223.04
IUPAC Name3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(C=CC#N)cc(Cl)c1OC
InChIInChI=1S/C11H10ClNO2/c1-14-10-7-8(4-3-5-13)6-9(12)11(10)15-2/h3-4,6-7H,1-2H3
InChIKeyUSNVOYCZXDVNJD-UHFFFAOYSA-N
XLogP2.89
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.66
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enenitrile
CID 169484546
(Z)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 2414113
(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2414116
(E)-3-(3,5-dichlorophenyl)prop-2-enenitrile
CID 22629710
3-(3-methoxy-4-methylphenyl)prop-2-enenitrile
CID 68959012
3-[3-chloro-5-(2-methoxyphenoxy)phenyl]prop-2-enenitrile
CID 123437925
3-(3-chloro-4,5-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 3980689
3-(4-bromo-3-methoxyphenyl)prop-2-enenitrile
CID 169484396
3-(4-amino-3-methoxyphenyl)prop-2-enenitrile
CID 76560017
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-methylprop-2-enoic acid
CID 170873206
(E)-3-(4-amino-3-chloro-5-methylphenyl)prop-2-enenitrile
CID 90134216
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(4-chloro-2,5-dimethoxyphenyl)prop-2-enamide
CID 9438970

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enenitrile?
The IUPAC name of 3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enenitrile (CID 76913713) is 3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for 3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for 3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enenitrile is COc1cc(C=CC#N)cc(Cl)c1OC.
What is the InChIKey of 3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enenitrile?
The InChIKey is USNVOYCZXDVNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO2/c1-14-10-7-8(4-3-5-13)6-9(12)11(10)15-2/h3-4,6-7H,1-2H3.
What are the key properties of 3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enenitrile?
3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enenitrile has a molecular weight of 223.66 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 76913713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).