1,3-dimethyl-3-(nitromethyl)-3a,4,5,6,7,7a-hexahydroindol-2-one

C11H18N2O3 — CID 134859786

IUPAC1,3-dimethyl-3-(nitromethyl)-3a,4,5,6,7,7a-hexahydroindol-2-one
SMILESCN1C(=O)C(C)(C[N+](=O)[O-])C2CCCCC21
InChIInChI=1S/C11H18N2O3/c1-11(7-13(15)16)8-5-3-4-6-9(8)12(2)10(11)14/h8-9H,3-7H2,1-2H3
InChIKeyMHIKUVCQYFYEFH-UHFFFAOYSA-N
MW226.28 g/mol
LogP1.30
Rot. Bonds2

About 1,3-dimethyl-3-(nitromethyl)-3a,4,5,6,7,7a-hexahydroindol-2-one

1,3-dimethyl-3-(nitromethyl)-3a,4,5,6,7,7a-hexahydroindol-2-one (PubChem CID 134859786) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 1,3-dimethyl-3-(nitromethyl)-3a,4,5,6,7,7a-hexahydroindol-2-one.

Molecular Properties

Compound Name1,3-dimethyl-3-(nitromethyl)-3a,4,5,6,7,7a-hexahydroindol-2-one
PubChem CID134859786
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name1,3-dimethyl-3-(nitromethyl)-3a,4,5,6,7,7a-hexahydroindol-2-one
SMILESCN1C(=O)C(C)(C[N+](=O)[O-])C2CCCCC21
InChIInChI=1S/C11H18N2O3/c1-11(7-13(15)16)8-5-3-4-6-9(8)12(2)10(11)14/h8-9H,3-7H2,1-2H3
InChIKeyMHIKUVCQYFYEFH-UHFFFAOYSA-N
XLogP1.30
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 51.30
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 1,3-dimethyl-3-(nitromethyl)-3a,4,5,6,7,7a-hexahydroindol-2-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

3-(2,2-dimethylpropyl)-1,3-dimethyl-3a,4,5,6,7,7a-hexahydroindol-2-one
CID 134859807
1,2,2,6,6-pentamethyl-4,4-bis(nitromethyl)piperidine
CID 155683048
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;1-nitroethane
CID 67698310
3,3,4,4-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-one
CID 11790444
1-benzyl-4-(2-chloropropan-2-yl)-3-methyl-3-(nitromethyl)pyrrolidin-2-one
CID 102171011
(5S,6S)-6-hydroxy-1,3,5-trimethyl-5-nitro-1,3-diazinane-2,4-dione
CID 7333015
(8R,9S,10S,13R,14S)-10-methyl-13-(nitromethyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 175807099
2-(nitromethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-ol
CID 21358749
1,7-dimethyl-8-(nitromethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 67943590
1-benzyl-3,3-dimethyl-3a,4,5,6,7,7a-hexahydroindol-2-one
CID 71490768
2,9-dimethyl-2,9-diazatricyclo[8.4.0.04,7]tetradecane-3,8-dione
CID 167951497
trans-(2S,3R)-3-hydroxy-2-methyl-2-(2-nitroethyl)cyclopentan-1-one
CID 131591888

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-3-(nitromethyl)-3a,4,5,6,7,7a-hexahydroindol-2-one?
The IUPAC name of 1,3-dimethyl-3-(nitromethyl)-3a,4,5,6,7,7a-hexahydroindol-2-one (CID 134859786) is 1,3-dimethyl-3-(nitromethyl)-3a,4,5,6,7,7a-hexahydroindol-2-one.
What is the SMILES notation for 1,3-dimethyl-3-(nitromethyl)-3a,4,5,6,7,7a-hexahydroindol-2-one?
The canonical SMILES for 1,3-dimethyl-3-(nitromethyl)-3a,4,5,6,7,7a-hexahydroindol-2-one is CN1C(=O)C(C)(C[N+](=O)[O-])C2CCCCC21.
What is the InChIKey of 1,3-dimethyl-3-(nitromethyl)-3a,4,5,6,7,7a-hexahydroindol-2-one?
The InChIKey is MHIKUVCQYFYEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-11(7-13(15)16)8-5-3-4-6-9(8)12(2)10(11)14/h8-9H,3-7H2,1-2H3.
What are the key properties of 1,3-dimethyl-3-(nitromethyl)-3a,4,5,6,7,7a-hexahydroindol-2-one?
1,3-dimethyl-3-(nitromethyl)-3a,4,5,6,7,7a-hexahydroindol-2-one has a molecular weight of 226.28 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-3-(nitromethyl)-3a,4,5,6,7,7a-hexahydroindol-2-one is sourced from PubChem (CID 134859786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).