(Z)-3-chloro-3-(2,6-dimethoxyphenyl)prop-2-enenitrile

C11H10ClNO2 — CID 43155465

IUPAC(Z)-3-chloro-3-(2,6-dimethoxyphenyl)prop-2-enenitrile
SMILESCOc1cccc(OC)c1/C(Cl)=C/C#N
InChIInChI=1S/C11H10ClNO2/c1-14-9-4-3-5-10(15-2)11(9)8(12)6-7-13/h3-6H,1-2H3/b8-6-
InChIKeyJYTUFPZQQBDZRQ-VURMDHGXSA-N
MW223.66 g/mol
LogP2.81
Rot. Bonds3

About (Z)-3-chloro-3-(2,6-dimethoxyphenyl)prop-2-enenitrile

(Z)-3-chloro-3-(2,6-dimethoxyphenyl)prop-2-enenitrile (PubChem CID 43155465) has the molecular formula C11H10ClNO2 and a molecular weight of 223.66 g/mol. Its IUPAC name is (Z)-3-chloro-3-(2,6-dimethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-chloro-3-(2,6-dimethoxyphenyl)prop-2-enenitrile
PubChem CID43155465
Molecular FormulaC11H10ClNO2
Molecular Weight223.66 g/mol
Exact Mass223.04
IUPAC Name(Z)-3-chloro-3-(2,6-dimethoxyphenyl)prop-2-enenitrile
SMILESCOc1cccc(OC)c1/C(Cl)=C/C#N
InChIInChI=1S/C11H10ClNO2/c1-14-9-4-3-5-10(15-2)11(9)8(12)6-7-13/h3-6H,1-2H3/b8-6-
InChIKeyJYTUFPZQQBDZRQ-VURMDHGXSA-N
XLogP2.81
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 ≤ 52.81
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-chloro-3-(2-methoxyphenyl)prop-2-enenitrile
CID 74864079
(Z)-3-chloro-3-(2,6-difluorophenyl)prop-2-enenitrile
CID 43155462
(Z)-2-(2-methoxyphenyl)but-2-enedinitrile
CID 67067007
N-[(Z)-1-cyanoprop-1-en-2-yl]-2-(2-methoxyphenoxy)acetamide
CID 23288687
2-[(E)-but-2-en-2-yl]-1,3-dimethoxybenzene
CID 119094700
(Z)-3-chloro-3-(2,3-dichlorophenyl)prop-2-enenitrile
CID 43155466
(E)-3-(2,6-dichlorophenyl)but-2-enenitrile
CID 166114555
3-chloro-3-(2-methoxyphenyl)-2-phenylprop-2-enenitrile
CID 76922450
[(1S)-1-cyanoethyl] 2,6-dimethoxybenzoate
CID 2513611
3-chloro-3-(2-methylsulfanylphenyl)prop-2-enenitrile
CID 79217951
(E)-3-chloro-3-[3-(difluoromethoxy)phenyl]prop-2-enenitrile
CID 97301480
N'-[(E)-1-cyano-3,3-dimethylbut-1-en-2-yl]-3-methoxy-2-methylbenzohydrazide
CID 59016617

Frequently Asked Questions

What is the IUPAC name of (Z)-3-chloro-3-(2,6-dimethoxyphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-chloro-3-(2,6-dimethoxyphenyl)prop-2-enenitrile (CID 43155465) is (Z)-3-chloro-3-(2,6-dimethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-chloro-3-(2,6-dimethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-chloro-3-(2,6-dimethoxyphenyl)prop-2-enenitrile is COc1cccc(OC)c1/C(Cl)=C/C#N.
What is the InChIKey of (Z)-3-chloro-3-(2,6-dimethoxyphenyl)prop-2-enenitrile?
The InChIKey is JYTUFPZQQBDZRQ-VURMDHGXSA-N. The full InChI is InChI=1S/C11H10ClNO2/c1-14-9-4-3-5-10(15-2)11(9)8(12)6-7-13/h3-6H,1-2H3/b8-6-.
What are the key properties of (Z)-3-chloro-3-(2,6-dimethoxyphenyl)prop-2-enenitrile?
(Z)-3-chloro-3-(2,6-dimethoxyphenyl)prop-2-enenitrile has a molecular weight of 223.66 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-chloro-3-(2,6-dimethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 43155465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).