(Z)-2-(5-chloro-2-methoxyphenyl)-3-(dimethylamino)prop-2-enenitrile

C12H13ClN2O — CID 82116819

IUPAC(Z)-2-(5-chloro-2-methoxyphenyl)-3-(dimethylamino)prop-2-enenitrile
SMILESCOc1ccc(Cl)cc1/C(C#N)=C/N(C)C
InChIInChI=1S/C12H13ClN2O/c1-15(2)8-9(7-14)11-6-10(13)4-5-12(11)16-3/h4-6,8H,1-3H3/b9-8+
InChIKeySBFQMVSJQKAKIP-CMDGGOBGSA-N
MW236.70 g/mol
LogP2.77
Rot. Bonds3

About (Z)-2-(5-chloro-2-methoxyphenyl)-3-(dimethylamino)prop-2-enenitrile

(Z)-2-(5-chloro-2-methoxyphenyl)-3-(dimethylamino)prop-2-enenitrile (PubChem CID 82116819) has the molecular formula C12H13ClN2O and a molecular weight of 236.70 g/mol. Its IUPAC name is (Z)-2-(5-chloro-2-methoxyphenyl)-3-(dimethylamino)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(5-chloro-2-methoxyphenyl)-3-(dimethylamino)prop-2-enenitrile
PubChem CID82116819
Molecular FormulaC12H13ClN2O
Molecular Weight236.70 g/mol
Exact Mass236.07
IUPAC Name(Z)-2-(5-chloro-2-methoxyphenyl)-3-(dimethylamino)prop-2-enenitrile
SMILESCOc1ccc(Cl)cc1/C(C#N)=C/N(C)C
InChIInChI=1S/C12H13ClN2O/c1-15(2)8-9(7-14)11-6-10(13)4-5-12(11)16-3/h4-6,8H,1-3H3/b9-8+
InChIKeySBFQMVSJQKAKIP-CMDGGOBGSA-N
XLogP2.77
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 52.77
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

2-(5-chloro-2-methoxyphenyl)-3-methylbut-2-enenitrile
CID 82080163
(Z)-3-(dimethylamino)-2-(2-fluorophenyl)prop-2-enenitrile
CID 71683830
(Z)-2-(2,5-dimethoxyphenyl)but-2-enenitrile
CID 82076703
2-[chloro-(5-chloro-2-methoxyphenyl)methylidene]pentanenitrile
CID 79405531
3-(5-chloro-2-methoxyphenyl)-2-methyl-3-oxopropanenitrile
CID 43157301
5-chloro-2-methoxybenzoate
CID 6933314
4-chloro-2-[2,2-dichloro-1-(5-chloro-2-methoxyphenyl)ethenyl]-1-methoxybenzene
CID 3015769
5-chloro-N-(2-cyanopropyl)-2-methoxy-N-methylbenzamide
CID 47402460
2-amino-3-(5-chloro-2-methoxyphenyl)-3-oxopropanenitrile
CID 131859135
4-chloro-1-methoxy-2-prop-1-en-2-ylbenzene;ethane
CID 143014444
3-(5-chloro-2-methoxyphenyl)-2-cyanopent-2-enoic acid
CID 66935343
(E)-3-(5-chloro-2-methoxyphenyl)-2-(4-fluorophenyl)prop-2-enenitrile
CID 1248348

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(5-chloro-2-methoxyphenyl)-3-(dimethylamino)prop-2-enenitrile?
The IUPAC name of (Z)-2-(5-chloro-2-methoxyphenyl)-3-(dimethylamino)prop-2-enenitrile (CID 82116819) is (Z)-2-(5-chloro-2-methoxyphenyl)-3-(dimethylamino)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(5-chloro-2-methoxyphenyl)-3-(dimethylamino)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(5-chloro-2-methoxyphenyl)-3-(dimethylamino)prop-2-enenitrile is COc1ccc(Cl)cc1/C(C#N)=C/N(C)C.
What is the InChIKey of (Z)-2-(5-chloro-2-methoxyphenyl)-3-(dimethylamino)prop-2-enenitrile?
The InChIKey is SBFQMVSJQKAKIP-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H13ClN2O/c1-15(2)8-9(7-14)11-6-10(13)4-5-12(11)16-3/h4-6,8H,1-3H3/b9-8+.
What are the key properties of (Z)-2-(5-chloro-2-methoxyphenyl)-3-(dimethylamino)prop-2-enenitrile?
(Z)-2-(5-chloro-2-methoxyphenyl)-3-(dimethylamino)prop-2-enenitrile has a molecular weight of 236.70 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(5-chloro-2-methoxyphenyl)-3-(dimethylamino)prop-2-enenitrile is sourced from PubChem (CID 82116819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).