4-chloro-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzonitrile

C13H13ClN2O — CID 80601498

IUPAC4-chloro-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzonitrile
SMILESN#Cc1ccc(Cl)cc1NC1CC2CCC1O2
InChIInChI=1S/C13H13ClN2O/c14-9-2-1-8(7-15)11(5-9)16-12-6-10-3-4-13(12)17-10/h1-2,5,10,12-13,16H,3-4,6H2
InChIKeyKOHYHPQFOZXWFC-UHFFFAOYSA-N
MW248.71 g/mol
LogP2.94
Rot. Bonds2

About 4-chloro-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzonitrile

4-chloro-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzonitrile (PubChem CID 80601498) has the molecular formula C13H13ClN2O and a molecular weight of 248.71 g/mol. Its IUPAC name is 4-chloro-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzonitrile.

Molecular Properties

Compound Name4-chloro-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzonitrile
PubChem CID80601498
Molecular FormulaC13H13ClN2O
Molecular Weight248.71 g/mol
Exact Mass248.07
IUPAC Name4-chloro-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzonitrile
SMILESN#Cc1ccc(Cl)cc1NC1CC2CCC1O2
InChIInChI=1S/C13H13ClN2O/c14-9-2-1-8(7-15)11(5-9)16-12-6-10-3-4-13(12)17-10/h1-2,5,10,12-13,16H,3-4,6H2
InChIKeyKOHYHPQFOZXWFC-UHFFFAOYSA-N
XLogP2.94
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-chloro-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzonitrile
CID 82713628
4-chloro-2-(thian-4-ylamino)benzonitrile
CID 43681711
4-chloro-2-(spiro[4.5]decan-8-ylamino)benzonitrile
CID 114817293
4-cyano-3-methyl-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzenesulfonamide
CID 106833488
4-chloro-2-[(1,2-dimethylpiperidin-4-yl)amino]benzonitrile
CID 79033920
N-[(4-chloro-2-methylphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
CID 104854320
4-chloro-2-[(1-ethylpiperidin-4-yl)amino]benzonitrile
CID 43681516
4-chloro-2-(1,2,3,4-tetrahydronaphthalen-2-ylamino)benzonitrile
CID 43780560
4-chloro-2-[[3-(2-chlorophenyl)cyclobutyl]amino]benzonitrile
CID 43681675
4-chloro-2-(5-oxaspiro[3.5]nonan-8-ylamino)benzonitrile
CID 79903296
2-(2-bicyclo[2.2.1]heptanylmethylamino)-4-chlorobenzonitrile
CID 63683527
4-chloro-2-[(2-oxopiperidin-3-yl)amino]benzonitrile
CID 63082095

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzonitrile?
The IUPAC name of 4-chloro-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzonitrile (CID 80601498) is 4-chloro-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzonitrile.
What is the SMILES notation for 4-chloro-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzonitrile?
The canonical SMILES for 4-chloro-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzonitrile is N#Cc1ccc(Cl)cc1NC1CC2CCC1O2.
What is the InChIKey of 4-chloro-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzonitrile?
The InChIKey is KOHYHPQFOZXWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O/c14-9-2-1-8(7-15)11(5-9)16-12-6-10-3-4-13(12)17-10/h1-2,5,10,12-13,16H,3-4,6H2.
What are the key properties of 4-chloro-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzonitrile?
4-chloro-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzonitrile has a molecular weight of 248.71 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzonitrile is sourced from PubChem (CID 80601498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).