4a-methyl-3-nitro-5,6,8,9-tetrahydro-4H-benzo[7]annulen-7-one

C12H15NO3 — CID 163958281

IUPAC4a-methyl-3-nitro-5,6,8,9-tetrahydro-4H-benzo[7]annulen-7-one
SMILESCC12CCC(=O)CCC1=CC=C([N+](=O)[O-])C2
InChIInChI=1S/C12H15NO3/c1-12-7-6-11(14)5-3-9(12)2-4-10(8-12)13(15)16/h2,4H,3,5-8H2,1H3
InChIKeySFHLQNGWMXRIHX-UHFFFAOYSA-N
MW221.26 g/mol
LogP2.63
Rot. Bonds1

About 4a-methyl-3-nitro-5,6,8,9-tetrahydro-4H-benzo[7]annulen-7-one

4a-methyl-3-nitro-5,6,8,9-tetrahydro-4H-benzo[7]annulen-7-one (PubChem CID 163958281) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 4a-methyl-3-nitro-5,6,8,9-tetrahydro-4H-benzo[7]annulen-7-one.

Molecular Properties

Compound Name4a-methyl-3-nitro-5,6,8,9-tetrahydro-4H-benzo[7]annulen-7-one
PubChem CID163958281
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name4a-methyl-3-nitro-5,6,8,9-tetrahydro-4H-benzo[7]annulen-7-one
SMILESCC12CCC(=O)CCC1=CC=C([N+](=O)[O-])C2
InChIInChI=1S/C12H15NO3/c1-12-7-6-11(14)5-3-9(12)2-4-10(8-12)13(15)16/h2,4H,3,5-8H2,1H3
InChIKeySFHLQNGWMXRIHX-UHFFFAOYSA-N
XLogP2.63
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4a-methyl-3-nitro-5,6,8,9-tetrahydro-4H-benzo[7]annulen-7-one 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

N,1,2-trimethyl-5-nitrocyclohexa-2,4-diene-1-sulfonamide
CID 163604247
1-(4-nitrocyclohexa-1,3-dien-1-yl)piperidin-4-one
CID 142109126
4,4,7,7-tetramethylcyclononan-1-one
CID 21241719
3-nitrocyclopent-2-en-1-one
CID 12657513
4-methyl-4-pyridin-2-ylcyclohexan-1-one
CID 134438979
1-nitro-4-[(E)-prop-1-enyl]cyclohexa-1,3-diene
CID 144623762
3-methyl-3-pyrimidin-5-ylcyclopentan-1-one
CID 116538385
(4aR)-4a-methyl-1,3,4,5,6,7-hexahydronaphthalen-2-one
CID 102096032
ethane;(4-nitrocyclohexa-1,3-dien-1-yl) carbonochloridate
CID 143037585
4-nitrocyclohexa-1,3-diene-1-carbaldehyde
CID 89278893
2,5,5-trimethyl-3-nitrocyclohex-2-en-1-one
CID 144511354
(7aS)-7a-methyl-4,5,6,7-tetrahydro-1H-inden-2-one
CID 22216641

Frequently Asked Questions

What is the IUPAC name of 4a-methyl-3-nitro-5,6,8,9-tetrahydro-4H-benzo[7]annulen-7-one?
The IUPAC name of 4a-methyl-3-nitro-5,6,8,9-tetrahydro-4H-benzo[7]annulen-7-one (CID 163958281) is 4a-methyl-3-nitro-5,6,8,9-tetrahydro-4H-benzo[7]annulen-7-one.
What is the SMILES notation for 4a-methyl-3-nitro-5,6,8,9-tetrahydro-4H-benzo[7]annulen-7-one?
The canonical SMILES for 4a-methyl-3-nitro-5,6,8,9-tetrahydro-4H-benzo[7]annulen-7-one is CC12CCC(=O)CCC1=CC=C([N+](=O)[O-])C2.
What is the InChIKey of 4a-methyl-3-nitro-5,6,8,9-tetrahydro-4H-benzo[7]annulen-7-one?
The InChIKey is SFHLQNGWMXRIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-12-7-6-11(14)5-3-9(12)2-4-10(8-12)13(15)16/h2,4H,3,5-8H2,1H3.
What are the key properties of 4a-methyl-3-nitro-5,6,8,9-tetrahydro-4H-benzo[7]annulen-7-one?
4a-methyl-3-nitro-5,6,8,9-tetrahydro-4H-benzo[7]annulen-7-one has a molecular weight of 221.26 g/mol, XLogP of 2.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-methyl-3-nitro-5,6,8,9-tetrahydro-4H-benzo[7]annulen-7-one is sourced from PubChem (CID 163958281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).