3-(6-methyl-1-oxo-3,4-dihydro-2H-carbazol-9-yl)propanenitrile

C16H16N2O — CID 2053724

IUPAC3-(6-methyl-1-oxo-3,4-dihydro-2H-carbazol-9-yl)propanenitrile
SMILESCc1ccc2c(c1)c1c(n2CCC#N)C(=O)CCC1
InChIInChI=1S/C16H16N2O/c1-11-6-7-14-13(10-11)12-4-2-5-15(19)16(12)18(14)9-3-8-17/h6-7,10H,2-5,9H2,1H3
InChIKeyXDZQOJLBGAVNKI-UHFFFAOYSA-N
MW252.32 g/mol
LogP3.38
Rot. Bonds2

About 3-(6-methyl-1-oxo-3,4-dihydro-2H-carbazol-9-yl)propanenitrile

3-(6-methyl-1-oxo-3,4-dihydro-2H-carbazol-9-yl)propanenitrile (PubChem CID 2053724) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is 3-(6-methyl-1-oxo-3,4-dihydro-2H-carbazol-9-yl)propanenitrile.

Molecular Properties

Compound Name3-(6-methyl-1-oxo-3,4-dihydro-2H-carbazol-9-yl)propanenitrile
PubChem CID2053724
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC Name3-(6-methyl-1-oxo-3,4-dihydro-2H-carbazol-9-yl)propanenitrile
SMILESCc1ccc2c(c1)c1c(n2CCC#N)C(=O)CCC1
InChIInChI=1S/C16H16N2O/c1-11-6-7-14-13(10-11)12-4-2-5-15(19)16(12)18(14)9-3-8-17/h6-7,10H,2-5,9H2,1H3
InChIKeyXDZQOJLBGAVNKI-UHFFFAOYSA-N
XLogP3.38
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 3-(6-methyl-1-oxo-3,4-dihydro-2H-carbazol-9-yl)propanenitrile 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 3-(6-methyl-1-oxo-3,4-dihydro-2H-carbazol-9-yl)propanenitrile?
The IUPAC name of 3-(6-methyl-1-oxo-3,4-dihydro-2H-carbazol-9-yl)propanenitrile (CID 2053724) is 3-(6-methyl-1-oxo-3,4-dihydro-2H-carbazol-9-yl)propanenitrile.
What is the SMILES notation for 3-(6-methyl-1-oxo-3,4-dihydro-2H-carbazol-9-yl)propanenitrile?
The canonical SMILES for 3-(6-methyl-1-oxo-3,4-dihydro-2H-carbazol-9-yl)propanenitrile is Cc1ccc2c(c1)c1c(n2CCC#N)C(=O)CCC1.
What is the InChIKey of 3-(6-methyl-1-oxo-3,4-dihydro-2H-carbazol-9-yl)propanenitrile?
The InChIKey is XDZQOJLBGAVNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O/c1-11-6-7-14-13(10-11)12-4-2-5-15(19)16(12)18(14)9-3-8-17/h6-7,10H,2-5,9H2,1H3.
What are the key properties of 3-(6-methyl-1-oxo-3,4-dihydro-2H-carbazol-9-yl)propanenitrile?
3-(6-methyl-1-oxo-3,4-dihydro-2H-carbazol-9-yl)propanenitrile has a molecular weight of 252.32 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methyl-1-oxo-3,4-dihydro-2H-carbazol-9-yl)propanenitrile is sourced from PubChem (CID 2053724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).