7-methyl-5-nitrospiro[1H-indole-3,1'-cyclopentane]-2-one

C13H14N2O3 — CID 135124158

IUPAC7-methyl-5-nitrospiro[1H-indole-3,1'-cyclopentane]-2-one
SMILESCc1cc([N+](=O)[O-])cc2c1NC(=O)C21CCCC1
InChIInChI=1S/C13H14N2O3/c1-8-6-9(15(17)18)7-10-11(8)14-12(16)13(10)4-2-3-5-13/h6-7H,2-5H2,1H3,(H,14,16)
InChIKeyIOQPGODHKHYTED-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.67
Rot. Bonds1

About 7-methyl-5-nitrospiro[1H-indole-3,1'-cyclopentane]-2-one

7-methyl-5-nitrospiro[1H-indole-3,1'-cyclopentane]-2-one (PubChem CID 135124158) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 7-methyl-5-nitrospiro[1H-indole-3,1'-cyclopentane]-2-one.

Molecular Properties

Compound Name7-methyl-5-nitrospiro[1H-indole-3,1'-cyclopentane]-2-one
PubChem CID135124158
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name7-methyl-5-nitrospiro[1H-indole-3,1'-cyclopentane]-2-one
SMILESCc1cc([N+](=O)[O-])cc2c1NC(=O)C21CCCC1
InChIInChI=1S/C13H14N2O3/c1-8-6-9(15(17)18)7-10-11(8)14-12(16)13(10)4-2-3-5-13/h6-7H,2-5H2,1H3,(H,14,16)
InChIKeyIOQPGODHKHYTED-UHFFFAOYSA-N
XLogP2.67
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.67
H-Bond Donors ≤ 51
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'}

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Related Compounds

(3R)-3-hydroxy-7-methyl-3-[(3S)-3-methylpiperidin-1-yl]-5-nitro-1H-indol-2-one
CID 51709278
7-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indole-3,1'-cyclobutane]-2-one
CID 140882901
5-amino-6-nitrospiro[1H-indole-3,1'-cyclohexane]-2-one;5-amino-6-nitrospiro[1H-indole-3,1'-cyclopentane]-2-one
CID 88708920
7-methylspiro[1H-indole-3,4'-cyclohexane]-1',2-dione
CID 134431962
2,6-dimethyl-4-nitrophenolate
CID 6993803
2,3,3,7-tetramethyl-5-nitroindole
CID 20553403
1'-ethyl-5'-nitrospiro[cyclohexane-1,3'-indole]-2'-one
CID 58812021
7-bromo-5-fluorospiro[1H-indole-3,1'-cyclobutane]-2-one
CID 106702087
1',1'-dimethyl-5-(3-nitrophenyl)spiro[1H-indole-3,4'-cyclohexane]-2-one
CID 22019375
7-fluoro-5-methoxyspiro[1H-indole-3,1'-cyclobutane]-2-one
CID 163293711
1-ethyl-3,3,7-trimethyl-5-nitroindol-2-one
CID 71300011
(3S)-3-hydroxy-7-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]-1H-indol-2-one
CID 92502313

Frequently Asked Questions

What is the IUPAC name of 7-methyl-5-nitrospiro[1H-indole-3,1'-cyclopentane]-2-one?
The IUPAC name of 7-methyl-5-nitrospiro[1H-indole-3,1'-cyclopentane]-2-one (CID 135124158) is 7-methyl-5-nitrospiro[1H-indole-3,1'-cyclopentane]-2-one.
What is the SMILES notation for 7-methyl-5-nitrospiro[1H-indole-3,1'-cyclopentane]-2-one?
The canonical SMILES for 7-methyl-5-nitrospiro[1H-indole-3,1'-cyclopentane]-2-one is Cc1cc([N+](=O)[O-])cc2c1NC(=O)C21CCCC1.
What is the InChIKey of 7-methyl-5-nitrospiro[1H-indole-3,1'-cyclopentane]-2-one?
The InChIKey is IOQPGODHKHYTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-8-6-9(15(17)18)7-10-11(8)14-12(16)13(10)4-2-3-5-13/h6-7H,2-5H2,1H3,(H,14,16).
What are the key properties of 7-methyl-5-nitrospiro[1H-indole-3,1'-cyclopentane]-2-one?
7-methyl-5-nitrospiro[1H-indole-3,1'-cyclopentane]-2-one has a molecular weight of 246.27 g/mol, XLogP of 2.67, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-5-nitrospiro[1H-indole-3,1'-cyclopentane]-2-one is sourced from PubChem (CID 135124158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).