4-(1,2,3,4,4a,10a-hexahydrophenoxazin-10-yl)benzonitrile

C19H18N2O — CID 122435368

IUPAC4-(1,2,3,4,4a,10a-hexahydrophenoxazin-10-yl)benzonitrile
SMILESN#Cc1ccc(N2c3ccccc3OC3CCCCC32)cc1
InChIInChI=1S/C19H18N2O/c20-13-14-9-11-15(12-10-14)21-16-5-1-3-7-18(16)22-19-8-4-2-6-17(19)21/h1,3,5,7,9-12,17,19H,2,4,6,8H2
InChIKeyCSAANEAZTIYQPY-UHFFFAOYSA-N
MW290.37 g/mol
LogP4.40
Rot. Bonds1

About 4-(1,2,3,4,4a,10a-hexahydrophenoxazin-10-yl)benzonitrile

4-(1,2,3,4,4a,10a-hexahydrophenoxazin-10-yl)benzonitrile (PubChem CID 122435368) has the molecular formula C19H18N2O and a molecular weight of 290.37 g/mol. Its IUPAC name is 4-(1,2,3,4,4a,10a-hexahydrophenoxazin-10-yl)benzonitrile.

Molecular Properties

Compound Name4-(1,2,3,4,4a,10a-hexahydrophenoxazin-10-yl)benzonitrile
PubChem CID122435368
Molecular FormulaC19H18N2O
Molecular Weight290.37 g/mol
Exact Mass290.14
IUPAC Name4-(1,2,3,4,4a,10a-hexahydrophenoxazin-10-yl)benzonitrile
SMILESN#Cc1ccc(N2c3ccccc3OC3CCCCC32)cc1
InChIInChI=1S/C19H18N2O/c20-13-14-9-11-15(12-10-14)21-16-5-1-3-7-18(16)22-19-8-4-2-6-17(19)21/h1,3,5,7,9-12,17,19H,2,4,6,8H2
InChIKeyCSAANEAZTIYQPY-UHFFFAOYSA-N
XLogP4.40
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(1,2,3,4,4a,10a-hexahydrophenoxazin-10-yl)benzonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(1,2,3,4,4a,10a-hexahydrophenoxazin-10-yl)benzonitrile?
The IUPAC name of 4-(1,2,3,4,4a,10a-hexahydrophenoxazin-10-yl)benzonitrile (CID 122435368) is 4-(1,2,3,4,4a,10a-hexahydrophenoxazin-10-yl)benzonitrile.
What is the SMILES notation for 4-(1,2,3,4,4a,10a-hexahydrophenoxazin-10-yl)benzonitrile?
The canonical SMILES for 4-(1,2,3,4,4a,10a-hexahydrophenoxazin-10-yl)benzonitrile is N#Cc1ccc(N2c3ccccc3OC3CCCCC32)cc1.
What is the InChIKey of 4-(1,2,3,4,4a,10a-hexahydrophenoxazin-10-yl)benzonitrile?
The InChIKey is CSAANEAZTIYQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O/c20-13-14-9-11-15(12-10-14)21-16-5-1-3-7-18(16)22-19-8-4-2-6-17(19)21/h1,3,5,7,9-12,17,19H,2,4,6,8H2.
What are the key properties of 4-(1,2,3,4,4a,10a-hexahydrophenoxazin-10-yl)benzonitrile?
4-(1,2,3,4,4a,10a-hexahydrophenoxazin-10-yl)benzonitrile has a molecular weight of 290.37 g/mol, XLogP of 4.40, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,3,4,4a,10a-hexahydrophenoxazin-10-yl)benzonitrile is sourced from PubChem (CID 122435368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).