1-[(5-chloro-4-methoxy-2-methylphenyl)methyl]cyclobutane-1-carbonitrile

C14H16ClNO — CID 116929195

IUPAC1-[(5-chloro-4-methoxy-2-methylphenyl)methyl]cyclobutane-1-carbonitrile
SMILESCOc1cc(C)c(CC2(C#N)CCC2)cc1Cl
InChIInChI=1S/C14H16ClNO/c1-10-6-13(17-2)12(15)7-11(10)8-14(9-16)4-3-5-14/h6-7H,3-5,8H2,1-2H3
InChIKeyBLXKSZKYVCPUAD-UHFFFAOYSA-N
MW249.74 g/mol
LogP3.89
Rot. Bonds3

About 1-[(5-chloro-4-methoxy-2-methylphenyl)methyl]cyclobutane-1-carbonitrile

1-[(5-chloro-4-methoxy-2-methylphenyl)methyl]cyclobutane-1-carbonitrile (PubChem CID 116929195) has the molecular formula C14H16ClNO and a molecular weight of 249.74 g/mol. Its IUPAC name is 1-[(5-chloro-4-methoxy-2-methylphenyl)methyl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-[(5-chloro-4-methoxy-2-methylphenyl)methyl]cyclobutane-1-carbonitrile
PubChem CID116929195
Molecular FormulaC14H16ClNO
Molecular Weight249.74 g/mol
Exact Mass249.09
IUPAC Name1-[(5-chloro-4-methoxy-2-methylphenyl)methyl]cyclobutane-1-carbonitrile
SMILESCOc1cc(C)c(CC2(C#N)CCC2)cc1Cl
InChIInChI=1S/C14H16ClNO/c1-10-6-13(17-2)12(15)7-11(10)8-14(9-16)4-3-5-14/h6-7H,3-5,8H2,1-2H3
InChIKeyBLXKSZKYVCPUAD-UHFFFAOYSA-N
XLogP3.89
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-methoxy-2,5-dimethylphenyl)methyl]cyclobutane-1-carbonitrile
CID 116929182
1-[(3-chloro-6-methoxy-2,4-dimethylphenyl)methyl]cyclobutane-1-carbonitrile
CID 116929209
1-[(2-methoxy-5-methylphenyl)methyl]cyclobutane-1-carbonitrile
CID 65376622
1-[(5-chloro-2-methoxy-4-methylanilino)methyl]cyclobutane-1-carbonitrile
CID 115245026
1-[[(2-methoxy-4,5-dimethylphenyl)methylamino]methyl]cyclobutane-1-carbonitrile
CID 115245252
2-[2-(5-chloro-4-methoxy-2-methylphenyl)ethylamino]acetonitrile
CID 115131221
1-[(3,4,5-trimethoxyphenyl)methyl]cyclobutane-1-carbonitrile
CID 116929250
1-chloro-5-(chloromethyl)-2-methoxy-4-methylbenzene
CID 82470035
1-[(5-bromo-2-methylphenyl)methyl]cyclobutane-1-carbonitrile
CID 116929246
(5-chloro-4-methoxy-2-methylphenyl)methanamine
CID 82281020
1-[(2-chloro-4-methoxyphenyl)methyl]cyclopropane-1-carbonitrile
CID 116837117
3-[(5-chloro-4-methoxy-2-methylphenyl)methylamino]-2,2-dimethylpropanenitrile
CID 115234028

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-4-methoxy-2-methylphenyl)methyl]cyclobutane-1-carbonitrile?
The IUPAC name of 1-[(5-chloro-4-methoxy-2-methylphenyl)methyl]cyclobutane-1-carbonitrile (CID 116929195) is 1-[(5-chloro-4-methoxy-2-methylphenyl)methyl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-[(5-chloro-4-methoxy-2-methylphenyl)methyl]cyclobutane-1-carbonitrile?
The canonical SMILES for 1-[(5-chloro-4-methoxy-2-methylphenyl)methyl]cyclobutane-1-carbonitrile is COc1cc(C)c(CC2(C#N)CCC2)cc1Cl.
What is the InChIKey of 1-[(5-chloro-4-methoxy-2-methylphenyl)methyl]cyclobutane-1-carbonitrile?
The InChIKey is BLXKSZKYVCPUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO/c1-10-6-13(17-2)12(15)7-11(10)8-14(9-16)4-3-5-14/h6-7H,3-5,8H2,1-2H3.
What are the key properties of 1-[(5-chloro-4-methoxy-2-methylphenyl)methyl]cyclobutane-1-carbonitrile?
1-[(5-chloro-4-methoxy-2-methylphenyl)methyl]cyclobutane-1-carbonitrile has a molecular weight of 249.74 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-4-methoxy-2-methylphenyl)methyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 116929195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).