(4-chlorophenyl)methyl 1-cyanocyclohexane-1-carboxylate

C15H16ClNO2 — CID 60584159

IUPAC(4-chlorophenyl)methyl 1-cyanocyclohexane-1-carboxylate
SMILESN#CC1(C(=O)OCc2ccc(Cl)cc2)CCCCC1
InChIInChI=1S/C15H16ClNO2/c16-13-6-4-12(5-7-13)10-19-14(18)15(11-17)8-2-1-3-9-15/h4-7H,1-3,8-10H2
InChIKeyZPWNWLXKJASURI-UHFFFAOYSA-N
MW277.75 g/mol
LogP3.86
Rot. Bonds3

About (4-chlorophenyl)methyl 1-cyanocyclohexane-1-carboxylate

(4-chlorophenyl)methyl 1-cyanocyclohexane-1-carboxylate (PubChem CID 60584159) has the molecular formula C15H16ClNO2 and a molecular weight of 277.75 g/mol. Its IUPAC name is (4-chlorophenyl)methyl 1-cyanocyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl 1-cyanocyclohexane-1-carboxylate
PubChem CID60584159
Molecular FormulaC15H16ClNO2
Molecular Weight277.75 g/mol
Exact Mass277.09
IUPAC Name(4-chlorophenyl)methyl 1-cyanocyclohexane-1-carboxylate
SMILESN#CC1(C(=O)OCc2ccc(Cl)cc2)CCCCC1
InChIInChI=1S/C15H16ClNO2/c16-13-6-4-12(5-7-13)10-19-14(18)15(11-17)8-2-1-3-9-15/h4-7H,1-3,8-10H2
InChIKeyZPWNWLXKJASURI-UHFFFAOYSA-N
XLogP3.86
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-cyanophenyl)methyl 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 3344195
N-[(4-chlorophenyl)methyl]-1-cyanocyclopentane-1-carboxamide
CID 47121122
[4-[(1-hydroxycyclohexanecarbonyl)oxymethyl]phenyl]methyl 1-hydroxycyclohexane-1-carboxylate
CID 46574800
4-[(4-chlorophenoxy)methyl]-N'-(1-cyanocyclohexanecarbonyl)benzohydrazide
CID 60584363
1,3-benzothiazol-2-ylmethyl 1-cyanocyclohexane-1-carboxylate
CID 60584037
2-(4-chlorophenyl)-N-(1-cyanocyclopentyl)acetamide
CID 60659352
N-[(3-chlorophenyl)methyl]-1-cyanocyclohexane-1-carboxamide
CID 55071184
(3-chlorophenyl)methyl 1-aminocycloheptane-1-carboxylate
CID 65127010
1-[(4-chlorophenyl)methyl]cyclohexane-1-carbonitrile
CID 65377832
1-phenylmethoxycarbonylcyclohexane-1-carboxylic acid
CID 69040282
(4-chlorophenyl)methyl 1-(aminomethyl)-4-methylcyclohexane-1-carboxylate
CID 115442908
(4-chlorophenyl)methyl 1-amino-4-ethylcyclohexane-1-carboxylate
CID 65127092

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl 1-cyanocyclohexane-1-carboxylate?
The IUPAC name of (4-chlorophenyl)methyl 1-cyanocyclohexane-1-carboxylate (CID 60584159) is (4-chlorophenyl)methyl 1-cyanocyclohexane-1-carboxylate.
What is the SMILES notation for (4-chlorophenyl)methyl 1-cyanocyclohexane-1-carboxylate?
The canonical SMILES for (4-chlorophenyl)methyl 1-cyanocyclohexane-1-carboxylate is N#CC1(C(=O)OCc2ccc(Cl)cc2)CCCCC1.
What is the InChIKey of (4-chlorophenyl)methyl 1-cyanocyclohexane-1-carboxylate?
The InChIKey is ZPWNWLXKJASURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO2/c16-13-6-4-12(5-7-13)10-19-14(18)15(11-17)8-2-1-3-9-15/h4-7H,1-3,8-10H2.
What are the key properties of (4-chlorophenyl)methyl 1-cyanocyclohexane-1-carboxylate?
(4-chlorophenyl)methyl 1-cyanocyclohexane-1-carboxylate has a molecular weight of 277.75 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl 1-cyanocyclohexane-1-carboxylate is sourced from PubChem (CID 60584159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).