(3aR,7aR)-4-diazo-3,3,7a-trimethyl-2,3a-dihydro-1H-inden-5-one

C12H16N2O — CID 162786862

IUPAC(3aR,7aR)-4-diazo-3,3,7a-trimethyl-2,3a-dihydro-1H-inden-5-one
SMILESCC1(C)CC[C@]2(C)C=CC(=O)C(=[N+]=[N-])[C@H]12
InChIInChI=1S/C12H16N2O/c1-11(2)6-7-12(3)5-4-8(15)9(14-13)10(11)12/h4-5,10H,6-7H2,1-3H3/t10-,12+/m1/s1
InChIKeyNOKAOOFXOFUKBC-PWSUYJOCSA-N
MW204.27 g/mol
LogP2.24
Rot. Bonds

About (3aR,7aR)-4-diazo-3,3,7a-trimethyl-2,3a-dihydro-1H-inden-5-one

(3aR,7aR)-4-diazo-3,3,7a-trimethyl-2,3a-dihydro-1H-inden-5-one (PubChem CID 162786862) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is (3aR,7aR)-4-diazo-3,3,7a-trimethyl-2,3a-dihydro-1H-inden-5-one.

Molecular Properties

Compound Name(3aR,7aR)-4-diazo-3,3,7a-trimethyl-2,3a-dihydro-1H-inden-5-one
PubChem CID162786862
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name(3aR,7aR)-4-diazo-3,3,7a-trimethyl-2,3a-dihydro-1H-inden-5-one
SMILESCC1(C)CC[C@]2(C)C=CC(=O)C(=[N+]=[N-])[C@H]12
InChIInChI=1S/C12H16N2O/c1-11(2)6-7-12(3)5-4-8(15)9(14-13)10(11)12/h4-5,10H,6-7H2,1-3H3/t10-,12+/m1/s1
InChIKeyNOKAOOFXOFUKBC-PWSUYJOCSA-N
XLogP2.24
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (3aR,7aR)-4-diazo-3,3,7a-trimethyl-2,3a-dihydro-1H-inden-5-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

(1R,3E,7E,11S)-12-diazo-1,4,8-trimethylbicyclo[9.4.0]pentadeca-3,7,14-trien-13-one
CID 11522035
4-Diazospiro[4.5]dec-1-en-3-one
CID 153866358
(1R,3Z,7Z,11S)-12-diazo-1,4,8-trimethylbicyclo[9.4.0]pentadeca-3,7,14-trien-13-one
CID 177457765

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-4-diazo-3,3,7a-trimethyl-2,3a-dihydro-1H-inden-5-one?
The IUPAC name of (3aR,7aR)-4-diazo-3,3,7a-trimethyl-2,3a-dihydro-1H-inden-5-one (CID 162786862) is (3aR,7aR)-4-diazo-3,3,7a-trimethyl-2,3a-dihydro-1H-inden-5-one.
What is the SMILES notation for (3aR,7aR)-4-diazo-3,3,7a-trimethyl-2,3a-dihydro-1H-inden-5-one?
The canonical SMILES for (3aR,7aR)-4-diazo-3,3,7a-trimethyl-2,3a-dihydro-1H-inden-5-one is CC1(C)CC[C@]2(C)C=CC(=O)C(=[N+]=[N-])[C@H]12.
What is the InChIKey of (3aR,7aR)-4-diazo-3,3,7a-trimethyl-2,3a-dihydro-1H-inden-5-one?
The InChIKey is NOKAOOFXOFUKBC-PWSUYJOCSA-N. The full InChI is InChI=1S/C12H16N2O/c1-11(2)6-7-12(3)5-4-8(15)9(14-13)10(11)12/h4-5,10H,6-7H2,1-3H3/t10-,12+/m1/s1.
What are the key properties of (3aR,7aR)-4-diazo-3,3,7a-trimethyl-2,3a-dihydro-1H-inden-5-one?
(3aR,7aR)-4-diazo-3,3,7a-trimethyl-2,3a-dihydro-1H-inden-5-one has a molecular weight of 204.27 g/mol, XLogP of 2.24, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-4-diazo-3,3,7a-trimethyl-2,3a-dihydro-1H-inden-5-one is sourced from PubChem (CID 162786862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).