2-(3-chloroanilino)cycloheptane-1-carbonitrile

C14H17ClN2 — CID 62743508

IUPAC2-(3-chloroanilino)cycloheptane-1-carbonitrile
SMILESN#CC1CCCCCC1Nc1cccc(Cl)c1
InChIInChI=1S/C14H17ClN2/c15-12-6-4-7-13(9-12)17-14-8-3-1-2-5-11(14)10-16/h4,6-7,9,11,14,17H,1-3,5,8H2
InChIKeyVTLKCOOORBFXJE-UHFFFAOYSA-N
MW248.76 g/mol
LogP4.22
Rot. Bonds2

About 2-(3-chloroanilino)cycloheptane-1-carbonitrile

2-(3-chloroanilino)cycloheptane-1-carbonitrile (PubChem CID 62743508) has the molecular formula C14H17ClN2 and a molecular weight of 248.76 g/mol. Its IUPAC name is 2-(3-chloroanilino)cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name2-(3-chloroanilino)cycloheptane-1-carbonitrile
PubChem CID62743508
Molecular FormulaC14H17ClN2
Molecular Weight248.76 g/mol
Exact Mass248.11
IUPAC Name2-(3-chloroanilino)cycloheptane-1-carbonitrile
SMILESN#CC1CCCCCC1Nc1cccc(Cl)c1
InChIInChI=1S/C14H17ClN2/c15-12-6-4-7-13(9-12)17-14-8-3-1-2-5-11(14)10-16/h4,6-7,9,11,14,17H,1-3,5,8H2
InChIKeyVTLKCOOORBFXJE-UHFFFAOYSA-N
XLogP4.22
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.76
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-anilinocycloheptane-1-carbonitrile
CID 62741640
2-anilinocyclohexane-1-carbonitrile
CID 62741639
2-[3-(methoxymethyl)anilino]cycloheptane-1-carbonitrile
CID 55114661
2-(3-chloro-4-fluoroanilino)cyclopentane-1-carbonitrile
CID 83107962
2-(2,4-dichloroanilino)cyclohexane-1-carbonitrile
CID 62742203
2-(4-chloro-2-methylanilino)cycloheptane-1-carbonitrile
CID 114255856
2-(3-bromo-4-fluoroanilino)cycloheptane-1-carbonitrile
CID 104777727
(1S)-2-(3-chloroanilino)cyclopentan-1-ol
CID 167050048
3-chloro-N-[2-(trifluoromethyl)cyclohexyl]aniline
CID 64758672
2-(2,4,6-trichloroanilino)cyclopentane-1-carbonitrile
CID 62743926
2-(2-chloro-6-methylanilino)cyclohexane-1-carbonitrile
CID 66253476
4-[(2-cyanocyclopentyl)amino]benzene-1,2-dicarbonitrile
CID 114001765

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloroanilino)cycloheptane-1-carbonitrile?
The IUPAC name of 2-(3-chloroanilino)cycloheptane-1-carbonitrile (CID 62743508) is 2-(3-chloroanilino)cycloheptane-1-carbonitrile.
What is the SMILES notation for 2-(3-chloroanilino)cycloheptane-1-carbonitrile?
The canonical SMILES for 2-(3-chloroanilino)cycloheptane-1-carbonitrile is N#CC1CCCCCC1Nc1cccc(Cl)c1.
What is the InChIKey of 2-(3-chloroanilino)cycloheptane-1-carbonitrile?
The InChIKey is VTLKCOOORBFXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2/c15-12-6-4-7-13(9-12)17-14-8-3-1-2-5-11(14)10-16/h4,6-7,9,11,14,17H,1-3,5,8H2.
What are the key properties of 2-(3-chloroanilino)cycloheptane-1-carbonitrile?
2-(3-chloroanilino)cycloheptane-1-carbonitrile has a molecular weight of 248.76 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloroanilino)cycloheptane-1-carbonitrile is sourced from PubChem (CID 62743508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).