6-nitrospiro[2H-indole-3,1'-cyclopropane]-1-carboxylic acid

C11H10N2O4 — CID 118499467

IUPAC6-nitrospiro[2H-indole-3,1'-cyclopropane]-1-carboxylic acid
SMILESO=C(O)N1CC2(CC2)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C11H10N2O4/c14-10(15)12-6-11(3-4-11)8-2-1-7(13(16)17)5-9(8)12/h1-2,5H,3-4,6H2,(H,14,15)
InChIKeyLDCBUFBBAXTAJL-UHFFFAOYSA-N
MW234.21 g/mol
LogP2.12
Rot. Bonds1

About 6-nitrospiro[2H-indole-3,1'-cyclopropane]-1-carboxylic acid

6-nitrospiro[2H-indole-3,1'-cyclopropane]-1-carboxylic acid (PubChem CID 118499467) has the molecular formula C11H10N2O4 and a molecular weight of 234.21 g/mol. Its IUPAC name is 6-nitrospiro[2H-indole-3,1'-cyclopropane]-1-carboxylic acid.

Molecular Properties

Compound Name6-nitrospiro[2H-indole-3,1'-cyclopropane]-1-carboxylic acid
PubChem CID118499467
Molecular FormulaC11H10N2O4
Molecular Weight234.21 g/mol
Exact Mass234.06
IUPAC Name6-nitrospiro[2H-indole-3,1'-cyclopropane]-1-carboxylic acid
SMILESO=C(O)N1CC2(CC2)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C11H10N2O4/c14-10(15)12-6-11(3-4-11)8-2-1-7(13(16)17)5-9(8)12/h1-2,5H,3-4,6H2,(H,14,15)
InChIKeyLDCBUFBBAXTAJL-UHFFFAOYSA-N
XLogP2.12
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 52.12
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'}

Analyze 6-nitrospiro[2H-indole-3,1'-cyclopropane]-1-carboxylic acid 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

tert-butyl 3,3-dimethyl-6-nitro-2H-indole-1-carboxylate
CID 50999112
tert-butyl 4,4-dimethyl-7-nitro-2,3-dihydroquinoline-1-carboxylate
CID 57470253
6-nitrospiro[3,4-dihydroisoquinoline-1,1'-cyclopropane]-2-carboxylic acid
CID 122553271
2-(dimethylamino)-1-(5,5-dimethyl-8-nitro-3,4-dihydro-2H-1-benzazepin-1-yl)ethanone
CID 67264132
2-amino-1-(3,3-dimethyl-5-nitro-2H-indol-1-yl)ethanone
CID 82480521
1-(4-methyl-6-nitro-4-phenyl-2,3-dihydroquinolin-1-yl)ethanone
CID 68676361
2-ethyl-1-hydroxy-3,3-dimethyl-6-nitro-2H-indole
CID 175192935
ethane;1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 143533155
2-(methylamino)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone;hydrochloride
CID 119699453
2-(4-hydroxy-4-methylazepan-1-yl)-5-nitrobenzoic acid
CID 107404909
1-ethyl-5,5-dimethyl-8-nitro-3,4-dihydro-2H-1-benzazepine
CID 151001715
(3,4-dimethylphenyl)-(6-nitro-2,3-dihydroindol-1-yl)methanone
CID 51711520

Frequently Asked Questions

What is the IUPAC name of 6-nitrospiro[2H-indole-3,1'-cyclopropane]-1-carboxylic acid?
The IUPAC name of 6-nitrospiro[2H-indole-3,1'-cyclopropane]-1-carboxylic acid (CID 118499467) is 6-nitrospiro[2H-indole-3,1'-cyclopropane]-1-carboxylic acid.
What is the SMILES notation for 6-nitrospiro[2H-indole-3,1'-cyclopropane]-1-carboxylic acid?
The canonical SMILES for 6-nitrospiro[2H-indole-3,1'-cyclopropane]-1-carboxylic acid is O=C(O)N1CC2(CC2)c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 6-nitrospiro[2H-indole-3,1'-cyclopropane]-1-carboxylic acid?
The InChIKey is LDCBUFBBAXTAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O4/c14-10(15)12-6-11(3-4-11)8-2-1-7(13(16)17)5-9(8)12/h1-2,5H,3-4,6H2,(H,14,15).
What are the key properties of 6-nitrospiro[2H-indole-3,1'-cyclopropane]-1-carboxylic acid?
6-nitrospiro[2H-indole-3,1'-cyclopropane]-1-carboxylic acid has a molecular weight of 234.21 g/mol, XLogP of 2.12, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitrospiro[2H-indole-3,1'-cyclopropane]-1-carboxylic acid is sourced from PubChem (CID 118499467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).