4a-methyl-9-nitroso-3,4,5,8-tetrahydro-2H-benzo[7]annulene-9-carbonitrile

C13H16N2O — CID 134357140

IUPAC4a-methyl-9-nitroso-3,4,5,8-tetrahydro-2H-benzo[7]annulene-9-carbonitrile
SMILESCC12CC=CCC(C#N)(N=O)C1=CCCC2
InChIInChI=1S/C13H16N2O/c1-12-7-3-2-6-11(12)13(10-14,15-16)9-5-4-8-12/h4-6H,2-3,7-9H2,1H3
InChIKeyYLKOMUBMNKJJEL-UHFFFAOYSA-N
MW216.28 g/mol
LogP3.48
Rot. Bonds1

About 4a-methyl-9-nitroso-3,4,5,8-tetrahydro-2H-benzo[7]annulene-9-carbonitrile

4a-methyl-9-nitroso-3,4,5,8-tetrahydro-2H-benzo[7]annulene-9-carbonitrile (PubChem CID 134357140) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 4a-methyl-9-nitroso-3,4,5,8-tetrahydro-2H-benzo[7]annulene-9-carbonitrile.

Molecular Properties

Compound Name4a-methyl-9-nitroso-3,4,5,8-tetrahydro-2H-benzo[7]annulene-9-carbonitrile
PubChem CID134357140
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name4a-methyl-9-nitroso-3,4,5,8-tetrahydro-2H-benzo[7]annulene-9-carbonitrile
SMILESCC12CC=CCC(C#N)(N=O)C1=CCCC2
InChIInChI=1S/C13H16N2O/c1-12-7-3-2-6-11(12)13(10-14,15-16)9-5-4-8-12/h4-6H,2-3,7-9H2,1H3
InChIKeyYLKOMUBMNKJJEL-UHFFFAOYSA-N
XLogP3.48
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4a-methyl-9-nitroso-3,4,5,8-tetrahydro-2H-benzo[7]annulene-9-carbonitrile 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 4a-methyl-9-nitroso-3,4,5,8-tetrahydro-2H-benzo[7]annulene-9-carbonitrile?
The IUPAC name of 4a-methyl-9-nitroso-3,4,5,8-tetrahydro-2H-benzo[7]annulene-9-carbonitrile (CID 134357140) is 4a-methyl-9-nitroso-3,4,5,8-tetrahydro-2H-benzo[7]annulene-9-carbonitrile.
What is the SMILES notation for 4a-methyl-9-nitroso-3,4,5,8-tetrahydro-2H-benzo[7]annulene-9-carbonitrile?
The canonical SMILES for 4a-methyl-9-nitroso-3,4,5,8-tetrahydro-2H-benzo[7]annulene-9-carbonitrile is CC12CC=CCC(C#N)(N=O)C1=CCCC2.
What is the InChIKey of 4a-methyl-9-nitroso-3,4,5,8-tetrahydro-2H-benzo[7]annulene-9-carbonitrile?
The InChIKey is YLKOMUBMNKJJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-12-7-3-2-6-11(12)13(10-14,15-16)9-5-4-8-12/h4-6H,2-3,7-9H2,1H3.
What are the key properties of 4a-methyl-9-nitroso-3,4,5,8-tetrahydro-2H-benzo[7]annulene-9-carbonitrile?
4a-methyl-9-nitroso-3,4,5,8-tetrahydro-2H-benzo[7]annulene-9-carbonitrile has a molecular weight of 216.28 g/mol, XLogP of 3.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-methyl-9-nitroso-3,4,5,8-tetrahydro-2H-benzo[7]annulene-9-carbonitrile is sourced from PubChem (CID 134357140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).