6,6-dimethyl-3-(3-nitrophenyl)-3a,5,7,7a-tetrahydro-1H-indazol-4-one

C15H17N3O3 — CID 91755890

IUPAC6,6-dimethyl-3-(3-nitrophenyl)-3a,5,7,7a-tetrahydro-1H-indazol-4-one
SMILESCC1(C)CC(=O)C2C(c3cccc([N+](=O)[O-])c3)=NNC2C1
InChIInChI=1S/C15H17N3O3/c1-15(2)7-11-13(12(19)8-15)14(17-16-11)9-4-3-5-10(6-9)18(20)21/h3-6,11,13,16H,7-8H2,1-2H3
InChIKeyIVBPSXCRXNWLHX-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.28
Rot. Bonds2

About 6,6-dimethyl-3-(3-nitrophenyl)-3a,5,7,7a-tetrahydro-1H-indazol-4-one

6,6-dimethyl-3-(3-nitrophenyl)-3a,5,7,7a-tetrahydro-1H-indazol-4-one (PubChem CID 91755890) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 6,6-dimethyl-3-(3-nitrophenyl)-3a,5,7,7a-tetrahydro-1H-indazol-4-one.

Molecular Properties

Compound Name6,6-dimethyl-3-(3-nitrophenyl)-3a,5,7,7a-tetrahydro-1H-indazol-4-one
PubChem CID91755890
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name6,6-dimethyl-3-(3-nitrophenyl)-3a,5,7,7a-tetrahydro-1H-indazol-4-one
SMILESCC1(C)CC(=O)C2C(c3cccc([N+](=O)[O-])c3)=NNC2C1
InChIInChI=1S/C15H17N3O3/c1-15(2)7-11-13(12(19)8-15)14(17-16-11)9-4-3-5-10(6-9)18(20)21/h3-6,11,13,16H,7-8H2,1-2H3
InChIKeyIVBPSXCRXNWLHX-UHFFFAOYSA-N
XLogP2.28
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3aR,7aS)-3-(3,4-dichlorophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one
CID 124679473
(3aR,7aS)-6,6-dimethyl-3-pyridin-3-yl-3a,5,7,7a-tetrahydro-1H-indazol-4-one
CID 124679278
(3aS,7aS)-3-(1,3-benzodioxol-5-yl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one
CID 124679391
6,6-dimethyl-3-(2-methylphenyl)-3a,5,7,7a-tetrahydro-1H-indazol-4-one
CID 91757492
(3aS,7aR)-3-(2-fluorophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one
CID 124679109
(3aR,7aS)-3-(2-bromophenyl)-6,6-dimethyl-3a,5,7,7a-tetrahydro-1H-indazol-4-one
CID 124679080
5,5-dimethyl-2-(3-nitrophenyl)-6,7-dihydro-4H-1,3-benzothiazol-7-amine
CID 62089380
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
(5R)-5-methyl-3-(3-nitrophenyl)-4H-1,2-oxazole-5-carboxylic acid
CID 95658887
2-chloro-6-ethyl-4-(3-nitrophenyl)pyridine
CID 13402562
(6S)-2,3,9,9-tetramethyl-6-(3-nitrophenyl)-6,6a,8,10-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 6985068

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-3-(3-nitrophenyl)-3a,5,7,7a-tetrahydro-1H-indazol-4-one?
The IUPAC name of 6,6-dimethyl-3-(3-nitrophenyl)-3a,5,7,7a-tetrahydro-1H-indazol-4-one (CID 91755890) is 6,6-dimethyl-3-(3-nitrophenyl)-3a,5,7,7a-tetrahydro-1H-indazol-4-one.
What is the SMILES notation for 6,6-dimethyl-3-(3-nitrophenyl)-3a,5,7,7a-tetrahydro-1H-indazol-4-one?
The canonical SMILES for 6,6-dimethyl-3-(3-nitrophenyl)-3a,5,7,7a-tetrahydro-1H-indazol-4-one is CC1(C)CC(=O)C2C(c3cccc([N+](=O)[O-])c3)=NNC2C1.
What is the InChIKey of 6,6-dimethyl-3-(3-nitrophenyl)-3a,5,7,7a-tetrahydro-1H-indazol-4-one?
The InChIKey is IVBPSXCRXNWLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-15(2)7-11-13(12(19)8-15)14(17-16-11)9-4-3-5-10(6-9)18(20)21/h3-6,11,13,16H,7-8H2,1-2H3.
What are the key properties of 6,6-dimethyl-3-(3-nitrophenyl)-3a,5,7,7a-tetrahydro-1H-indazol-4-one?
6,6-dimethyl-3-(3-nitrophenyl)-3a,5,7,7a-tetrahydro-1H-indazol-4-one has a molecular weight of 287.32 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-3-(3-nitrophenyl)-3a,5,7,7a-tetrahydro-1H-indazol-4-one is sourced from PubChem (CID 91755890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).