1-(2-chloroanilino)-4,4-dimethylcycloheptane-1-carbonitrile

C16H21ClN2 — CID 65088540

IUPAC1-(2-chloroanilino)-4,4-dimethylcycloheptane-1-carbonitrile
SMILESCC1(C)CCCC(C#N)(Nc2ccccc2Cl)CC1
InChIInChI=1S/C16H21ClN2/c1-15(2)8-5-9-16(12-18,11-10-15)19-14-7-4-3-6-13(14)17/h3-4,6-7,19H,5,8-11H2,1-2H3
InChIKeyWNZWGURYJHMIGO-UHFFFAOYSA-N
MW276.81 g/mol
LogP5.00
Rot. Bonds2

About 1-(2-chloroanilino)-4,4-dimethylcycloheptane-1-carbonitrile

1-(2-chloroanilino)-4,4-dimethylcycloheptane-1-carbonitrile (PubChem CID 65088540) has the molecular formula C16H21ClN2 and a molecular weight of 276.81 g/mol. Its IUPAC name is 1-(2-chloroanilino)-4,4-dimethylcycloheptane-1-carbonitrile.

Molecular Properties

Compound Name1-(2-chloroanilino)-4,4-dimethylcycloheptane-1-carbonitrile
PubChem CID65088540
Molecular FormulaC16H21ClN2
Molecular Weight276.81 g/mol
Exact Mass276.14
IUPAC Name1-(2-chloroanilino)-4,4-dimethylcycloheptane-1-carbonitrile
SMILESCC1(C)CCCC(C#N)(Nc2ccccc2Cl)CC1
InChIInChI=1S/C16H21ClN2/c1-15(2)8-5-9-16(12-18,11-10-15)19-14-7-4-3-6-13(14)17/h3-4,6-7,19H,5,8-11H2,1-2H3
InChIKeyWNZWGURYJHMIGO-UHFFFAOYSA-N
XLogP5.00
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.81
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroanilino)-4,4-dimethylcycloheptane-1-carbonitrile?
The IUPAC name of 1-(2-chloroanilino)-4,4-dimethylcycloheptane-1-carbonitrile (CID 65088540) is 1-(2-chloroanilino)-4,4-dimethylcycloheptane-1-carbonitrile.
What is the SMILES notation for 1-(2-chloroanilino)-4,4-dimethylcycloheptane-1-carbonitrile?
The canonical SMILES for 1-(2-chloroanilino)-4,4-dimethylcycloheptane-1-carbonitrile is CC1(C)CCCC(C#N)(Nc2ccccc2Cl)CC1.
What is the InChIKey of 1-(2-chloroanilino)-4,4-dimethylcycloheptane-1-carbonitrile?
The InChIKey is WNZWGURYJHMIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2/c1-15(2)8-5-9-16(12-18,11-10-15)19-14-7-4-3-6-13(14)17/h3-4,6-7,19H,5,8-11H2,1-2H3.
What are the key properties of 1-(2-chloroanilino)-4,4-dimethylcycloheptane-1-carbonitrile?
1-(2-chloroanilino)-4,4-dimethylcycloheptane-1-carbonitrile has a molecular weight of 276.81 g/mol, XLogP of 5.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroanilino)-4,4-dimethylcycloheptane-1-carbonitrile is sourced from PubChem (CID 65088540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).