2-(4-chloro-2-methylanilino)cycloheptane-1-carbonitrile

C15H19ClN2 — CID 114255856

IUPAC2-(4-chloro-2-methylanilino)cycloheptane-1-carbonitrile
SMILESCc1cc(Cl)ccc1NC1CCCCCC1C#N
InChIInChI=1S/C15H19ClN2/c1-11-9-13(16)7-8-14(11)18-15-6-4-2-3-5-12(15)10-17/h7-9,12,15,18H,2-6H2,1H3
InChIKeyMMPKMUSKBQGAIK-UHFFFAOYSA-N
MW262.78 g/mol
LogP4.53
Rot. Bonds2

About 2-(4-chloro-2-methylanilino)cycloheptane-1-carbonitrile

2-(4-chloro-2-methylanilino)cycloheptane-1-carbonitrile (PubChem CID 114255856) has the molecular formula C15H19ClN2 and a molecular weight of 262.78 g/mol. Its IUPAC name is 2-(4-chloro-2-methylanilino)cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name2-(4-chloro-2-methylanilino)cycloheptane-1-carbonitrile
PubChem CID114255856
Molecular FormulaC15H19ClN2
Molecular Weight262.78 g/mol
Exact Mass262.12
IUPAC Name2-(4-chloro-2-methylanilino)cycloheptane-1-carbonitrile
SMILESCc1cc(Cl)ccc1NC1CCCCCC1C#N
InChIInChI=1S/C15H19ClN2/c1-11-9-13(16)7-8-14(11)18-15-6-4-2-3-5-12(15)10-17/h7-9,12,15,18H,2-6H2,1H3
InChIKeyMMPKMUSKBQGAIK-UHFFFAOYSA-N
XLogP4.53
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.78
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methylanilino)cycloheptane-1-carbonitrile?
The IUPAC name of 2-(4-chloro-2-methylanilino)cycloheptane-1-carbonitrile (CID 114255856) is 2-(4-chloro-2-methylanilino)cycloheptane-1-carbonitrile.
What is the SMILES notation for 2-(4-chloro-2-methylanilino)cycloheptane-1-carbonitrile?
The canonical SMILES for 2-(4-chloro-2-methylanilino)cycloheptane-1-carbonitrile is Cc1cc(Cl)ccc1NC1CCCCCC1C#N.
What is the InChIKey of 2-(4-chloro-2-methylanilino)cycloheptane-1-carbonitrile?
The InChIKey is MMPKMUSKBQGAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2/c1-11-9-13(16)7-8-14(11)18-15-6-4-2-3-5-12(15)10-17/h7-9,12,15,18H,2-6H2,1H3.
What are the key properties of 2-(4-chloro-2-methylanilino)cycloheptane-1-carbonitrile?
2-(4-chloro-2-methylanilino)cycloheptane-1-carbonitrile has a molecular weight of 262.78 g/mol, XLogP of 4.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methylanilino)cycloheptane-1-carbonitrile is sourced from PubChem (CID 114255856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).