3-(5-chloro-2-methoxy-3-methylphenyl)propanenitrile

C11H12ClNO — CID 82470720

IUPAC3-(5-chloro-2-methoxy-3-methylphenyl)propanenitrile
SMILESCOc1c(C)cc(Cl)cc1CCC#N
InChIInChI=1S/C11H12ClNO/c1-8-6-10(12)7-9(4-3-5-13)11(8)14-2/h6-7H,3-4H2,1-2H3
InChIKeyTXUGDYDGZCFKCJ-UHFFFAOYSA-N
MW209.68 g/mol
LogP3.11
Rot. Bonds3

About 3-(5-chloro-2-methoxy-3-methylphenyl)propanenitrile

3-(5-chloro-2-methoxy-3-methylphenyl)propanenitrile (PubChem CID 82470720) has the molecular formula C11H12ClNO and a molecular weight of 209.68 g/mol. Its IUPAC name is 3-(5-chloro-2-methoxy-3-methylphenyl)propanenitrile.

Molecular Properties

Compound Name3-(5-chloro-2-methoxy-3-methylphenyl)propanenitrile
PubChem CID82470720
Molecular FormulaC11H12ClNO
Molecular Weight209.68 g/mol
Exact Mass209.06
IUPAC Name3-(5-chloro-2-methoxy-3-methylphenyl)propanenitrile
SMILESCOc1c(C)cc(Cl)cc1CCC#N
InChIInChI=1S/C11H12ClNO/c1-8-6-10(12)7-9(4-3-5-13)11(8)14-2/h6-7H,3-4H2,1-2H3
InChIKeyTXUGDYDGZCFKCJ-UHFFFAOYSA-N
XLogP3.11
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.68
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2-(5-chloro-2-methoxy-3-methylphenyl)ethylamino]propanenitrile
CID 115231106
3-[(5-chloro-2-methoxy-3-methylphenyl)methylamino]propanenitrile
CID 115230880
1-(5-chloro-2-methoxy-3-methylphenyl)-N-methylmethanamine
CID 66679686
5-chloro-1-(3-isocyanatopropyl)-2-methoxy-3-methylbenzene
CID 95454529
O-[(5-chloro-2-methoxy-3-methylphenyl)methyl]hydroxylamine
CID 83700383
5-(5-chloro-2-methoxy-3-methylphenyl)pentan-2-amine
CID 116925047
N-[2-(5-chloro-2-methoxy-3-methylphenyl)ethyl]cyclopropanamine
CID 96661815
methyl N-[2-(5-chloro-2-methoxy-3-methylphenyl)ethyl]carbamate
CID 110789555
N-[3-(5-chloro-2-methoxy-3-methylphenyl)propyl]-2-methylpropan-2-amine
CID 98033387
(5-chloro-2-methoxy-3-methylphenyl)methyl-methylcarbamothioic S-acid
CID 115170136
2-(5-chloro-2-methoxy-3-methylphenyl)ethylurea
CID 115168519
4-(5-chloro-2-methoxy-3-methylphenyl)-2-methylbutanoic acid
CID 116926918

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methoxy-3-methylphenyl)propanenitrile?
The IUPAC name of 3-(5-chloro-2-methoxy-3-methylphenyl)propanenitrile (CID 82470720) is 3-(5-chloro-2-methoxy-3-methylphenyl)propanenitrile.
What is the SMILES notation for 3-(5-chloro-2-methoxy-3-methylphenyl)propanenitrile?
The canonical SMILES for 3-(5-chloro-2-methoxy-3-methylphenyl)propanenitrile is COc1c(C)cc(Cl)cc1CCC#N.
What is the InChIKey of 3-(5-chloro-2-methoxy-3-methylphenyl)propanenitrile?
The InChIKey is TXUGDYDGZCFKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO/c1-8-6-10(12)7-9(4-3-5-13)11(8)14-2/h6-7H,3-4H2,1-2H3.
What are the key properties of 3-(5-chloro-2-methoxy-3-methylphenyl)propanenitrile?
3-(5-chloro-2-methoxy-3-methylphenyl)propanenitrile has a molecular weight of 209.68 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methoxy-3-methylphenyl)propanenitrile is sourced from PubChem (CID 82470720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).