1-[(2-chloro-4-methoxyphenyl)methyl]cyclopropane-1-carbonitrile

C12H12ClNO — CID 116837117

IUPAC1-[(2-chloro-4-methoxyphenyl)methyl]cyclopropane-1-carbonitrile
SMILESCOc1ccc(CC2(C#N)CC2)c(Cl)c1
InChIInChI=1S/C12H12ClNO/c1-15-10-3-2-9(11(13)6-10)7-12(8-14)4-5-12/h2-3,6H,4-5,7H2,1H3
InChIKeyDYIWWYHZWSDXNK-UHFFFAOYSA-N
MW221.69 g/mol
LogP3.19
Rot. Bonds3

About 1-[(2-chloro-4-methoxyphenyl)methyl]cyclopropane-1-carbonitrile

1-[(2-chloro-4-methoxyphenyl)methyl]cyclopropane-1-carbonitrile (PubChem CID 116837117) has the molecular formula C12H12ClNO and a molecular weight of 221.69 g/mol. Its IUPAC name is 1-[(2-chloro-4-methoxyphenyl)methyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[(2-chloro-4-methoxyphenyl)methyl]cyclopropane-1-carbonitrile
PubChem CID116837117
Molecular FormulaC12H12ClNO
Molecular Weight221.69 g/mol
Exact Mass221.06
IUPAC Name1-[(2-chloro-4-methoxyphenyl)methyl]cyclopropane-1-carbonitrile
SMILESCOc1ccc(CC2(C#N)CC2)c(Cl)c1
InChIInChI=1S/C12H12ClNO/c1-15-10-3-2-9(11(13)6-10)7-12(8-14)4-5-12/h2-3,6H,4-5,7H2,1H3
InChIKeyDYIWWYHZWSDXNK-UHFFFAOYSA-N
XLogP3.19
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.69
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-chloro-4-methoxyphenyl)methyl-methylamino]acetonitrile
CID 115131113
1-[(2,4-dichlorophenyl)methyl]-4-ethylcyclohexane-1-carbonitrile
CID 65395763
1-[(2-chloro-4-methoxy-N-methylanilino)methyl]cyclobutane-1-carbonitrile
CID 115245166
1-[(3-methoxyphenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile
CID 65389386
(2-chloro-4-methoxyphenyl)methanamine
CID 22467642
1-[(2-bromo-5-methoxyphenyl)methyl]-4-propylcyclohexane-1-carbonitrile
CID 65423677
1-[(5-chloro-4-methoxy-2-methylphenyl)methyl]cyclobutane-1-carbonitrile
CID 116929195
1-[[(2,5-dimethoxyphenyl)methylamino]methyl]cyclopropane-1-carbonitrile
CID 115242210
1-[(2-chloro-4-nitrophenyl)methyl]cyclooctane-1-carbonitrile
CID 80609889
1-[(5-ethyl-2-methoxyphenyl)methyl]cyclopropane-1-carbonitrile
CID 116837091
2-(2-chloro-4-methoxyphenyl)ethanol
CID 66697098
N-[[1-(aminomethyl)cyclopropyl]methyl]-1-(2-chloro-4-methoxyphenyl)-N-methylmethanamine
CID 115244233

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-methoxyphenyl)methyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[(2-chloro-4-methoxyphenyl)methyl]cyclopropane-1-carbonitrile (CID 116837117) is 1-[(2-chloro-4-methoxyphenyl)methyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[(2-chloro-4-methoxyphenyl)methyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[(2-chloro-4-methoxyphenyl)methyl]cyclopropane-1-carbonitrile is COc1ccc(CC2(C#N)CC2)c(Cl)c1.
What is the InChIKey of 1-[(2-chloro-4-methoxyphenyl)methyl]cyclopropane-1-carbonitrile?
The InChIKey is DYIWWYHZWSDXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO/c1-15-10-3-2-9(11(13)6-10)7-12(8-14)4-5-12/h2-3,6H,4-5,7H2,1H3.
What are the key properties of 1-[(2-chloro-4-methoxyphenyl)methyl]cyclopropane-1-carbonitrile?
1-[(2-chloro-4-methoxyphenyl)methyl]cyclopropane-1-carbonitrile has a molecular weight of 221.69 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-methoxyphenyl)methyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 116837117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).