2-(5-chloro-2-methoxyphenyl)-3-methylbut-2-enenitrile

C12H12ClNO — CID 82080163

IUPAC2-(5-chloro-2-methoxyphenyl)-3-methylbut-2-enenitrile
SMILESCOc1ccc(Cl)cc1C(C#N)=C(C)C
InChIInChI=1S/C12H12ClNO/c1-8(2)11(7-14)10-6-9(13)4-5-12(10)15-3/h4-6H,1-3H3
InChIKeyMFTTUTFOVXMFTK-UHFFFAOYSA-N
MW221.69 g/mol
LogP3.67
Rot. Bonds2

About 2-(5-chloro-2-methoxyphenyl)-3-methylbut-2-enenitrile

2-(5-chloro-2-methoxyphenyl)-3-methylbut-2-enenitrile (PubChem CID 82080163) has the molecular formula C12H12ClNO and a molecular weight of 221.69 g/mol. Its IUPAC name is 2-(5-chloro-2-methoxyphenyl)-3-methylbut-2-enenitrile.

Molecular Properties

Compound Name2-(5-chloro-2-methoxyphenyl)-3-methylbut-2-enenitrile
PubChem CID82080163
Molecular FormulaC12H12ClNO
Molecular Weight221.69 g/mol
Exact Mass221.06
IUPAC Name2-(5-chloro-2-methoxyphenyl)-3-methylbut-2-enenitrile
SMILESCOc1ccc(Cl)cc1C(C#N)=C(C)C
InChIInChI=1S/C12H12ClNO/c1-8(2)11(7-14)10-6-9(13)4-5-12(10)15-3/h4-6H,1-3H3
InChIKeyMFTTUTFOVXMFTK-UHFFFAOYSA-N
XLogP3.67
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 ≤ 53.67
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

2-(2,5-dimethoxyphenyl)-3-methylbut-2-enenitrile
CID 82078956
4-chloro-1-methoxy-2-prop-1-en-2-ylbenzene;ethane
CID 143014444
(Z)-2-(5-chloro-2-methoxyphenyl)-3-(dimethylamino)prop-2-enenitrile
CID 82116819
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
2-amino-3-(5-chloro-2-methoxyphenyl)-3-oxopropanenitrile
CID 131859135
3-(5-chloro-2-methoxyphenyl)-2-cyanopent-2-enoic acid
CID 66935343
5-chloro-N'-(5-chloro-2-methoxybenzoyl)-2-methoxybenzohydrazide
CID 7922079
3-chloro-3-(2-methoxy-5-methylphenyl)-2-methylprop-2-enenitrile
CID 76945577
1-(5-chloro-2-methoxybenzoyl)piperidine-4-carbonitrile
CID 49064321

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methoxyphenyl)-3-methylbut-2-enenitrile?
The IUPAC name of 2-(5-chloro-2-methoxyphenyl)-3-methylbut-2-enenitrile (CID 82080163) is 2-(5-chloro-2-methoxyphenyl)-3-methylbut-2-enenitrile.
What is the SMILES notation for 2-(5-chloro-2-methoxyphenyl)-3-methylbut-2-enenitrile?
The canonical SMILES for 2-(5-chloro-2-methoxyphenyl)-3-methylbut-2-enenitrile is COc1ccc(Cl)cc1C(C#N)=C(C)C.
What is the InChIKey of 2-(5-chloro-2-methoxyphenyl)-3-methylbut-2-enenitrile?
The InChIKey is MFTTUTFOVXMFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO/c1-8(2)11(7-14)10-6-9(13)4-5-12(10)15-3/h4-6H,1-3H3.
What are the key properties of 2-(5-chloro-2-methoxyphenyl)-3-methylbut-2-enenitrile?
2-(5-chloro-2-methoxyphenyl)-3-methylbut-2-enenitrile has a molecular weight of 221.69 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methoxyphenyl)-3-methylbut-2-enenitrile is sourced from PubChem (CID 82080163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).