2'-methyl-5'-(3-nitrophenyl)spiro[1,2-dihydroindole-3,1'-cyclohexane]

C20H22N2O2 — CID 141028694

IUPAC2'-methyl-5'-(3-nitrophenyl)spiro[1,2-dihydroindole-3,1'-cyclohexane]
SMILESCC1CCC(c2cccc([N+](=O)[O-])c2)CC12CNc1ccccc12
InChIInChI=1S/C20H22N2O2/c1-14-9-10-16(15-5-4-6-17(11-15)22(23)24)12-20(14)13-21-19-8-3-2-7-18(19)20/h2-8,11,14,16,21H,9-10,12-13H2,1H3
InChIKeyKXQMURYRQQNJAT-UHFFFAOYSA-N
MW322.41 g/mol
LogP4.86
Rot. Bonds2

About 2'-methyl-5'-(3-nitrophenyl)spiro[1,2-dihydroindole-3,1'-cyclohexane]

2'-methyl-5'-(3-nitrophenyl)spiro[1,2-dihydroindole-3,1'-cyclohexane] (PubChem CID 141028694) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 2'-methyl-5'-(3-nitrophenyl)spiro[1,2-dihydroindole-3,1'-cyclohexane].

Molecular Properties

Compound Name2'-methyl-5'-(3-nitrophenyl)spiro[1,2-dihydroindole-3,1'-cyclohexane]
PubChem CID141028694
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name2'-methyl-5'-(3-nitrophenyl)spiro[1,2-dihydroindole-3,1'-cyclohexane]
SMILESCC1CCC(c2cccc([N+](=O)[O-])c2)CC12CNc1ccccc12
InChIInChI=1S/C20H22N2O2/c1-14-9-10-16(15-5-4-6-17(11-15)22(23)24)12-20(14)13-21-19-8-3-2-7-18(19)20/h2-8,11,14,16,21H,9-10,12-13H2,1H3
InChIKeyKXQMURYRQQNJAT-UHFFFAOYSA-N
XLogP4.86
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 54.86
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

2-methyl-5-(3-nitrophenyl)spiro[cyclohexane-1,3'-indole]
CID 22601704
(3-nitrophenyl)cycloheptane
CID 142001294
4,4-dimethyl-2-(3-nitrophenyl)-1,3-thiazolidine
CID 66228283
1-[(1R,2S)-2-methyl-2-phenylcyclopropyl]-3-nitrobenzene
CID 134969429
3-hydroxy-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 2872744
(2S,4S)-2-(3-nitrophenyl)-4-phenyl-1,2,3,4-tetrahydroquinazoline
CID 129404329
2,2-dimethyl-3-(3-nitrophenyl)cyclobutan-1-amine
CID 81415405
(2R)-3-cyclopropyl-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 29429467
1-(3-nitrophenyl)-3,3-diphenyl-1,2-dihydroindene
CID 135029071
9,9-dimethyl-6-(3-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one;hydrochloride
CID 44657388
(6S)-6-(3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 713102
5-methyl-3-(2-methylcyclopropyl)-2-(3-nitrophenyl)imidazolidin-4-one
CID 83249591

Frequently Asked Questions

What is the IUPAC name of 2'-methyl-5'-(3-nitrophenyl)spiro[1,2-dihydroindole-3,1'-cyclohexane]?
The IUPAC name of 2'-methyl-5'-(3-nitrophenyl)spiro[1,2-dihydroindole-3,1'-cyclohexane] (CID 141028694) is 2'-methyl-5'-(3-nitrophenyl)spiro[1,2-dihydroindole-3,1'-cyclohexane].
What is the SMILES notation for 2'-methyl-5'-(3-nitrophenyl)spiro[1,2-dihydroindole-3,1'-cyclohexane]?
The canonical SMILES for 2'-methyl-5'-(3-nitrophenyl)spiro[1,2-dihydroindole-3,1'-cyclohexane] is CC1CCC(c2cccc([N+](=O)[O-])c2)CC12CNc1ccccc12.
What is the InChIKey of 2'-methyl-5'-(3-nitrophenyl)spiro[1,2-dihydroindole-3,1'-cyclohexane]?
The InChIKey is KXQMURYRQQNJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-14-9-10-16(15-5-4-6-17(11-15)22(23)24)12-20(14)13-21-19-8-3-2-7-18(19)20/h2-8,11,14,16,21H,9-10,12-13H2,1H3.
What are the key properties of 2'-methyl-5'-(3-nitrophenyl)spiro[1,2-dihydroindole-3,1'-cyclohexane]?
2'-methyl-5'-(3-nitrophenyl)spiro[1,2-dihydroindole-3,1'-cyclohexane] has a molecular weight of 322.41 g/mol, XLogP of 4.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-methyl-5'-(3-nitrophenyl)spiro[1,2-dihydroindole-3,1'-cyclohexane] is sourced from PubChem (CID 141028694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).