3-(5-nitrocyclohepta-1,3,6-trien-1-yl)-1H-indole

C15H12N2O2 — CID 147915337

IUPAC3-(5-nitrocyclohepta-1,3,6-trien-1-yl)-1H-indole
SMILESO=[N+]([O-])C1C=CC=C(c2c[nH]c3ccccc23)C=C1
InChIInChI=1S/C15H12N2O2/c18-17(19)12-5-3-4-11(8-9-12)14-10-16-15-7-2-1-6-13(14)15/h1-10,12,16H
InChIKeyIGYJOVCDJVWNCC-UHFFFAOYSA-N
MW252.27 g/mol
LogP3.32
Rot. Bonds2

About 3-(5-nitrocyclohepta-1,3,6-trien-1-yl)-1H-indole

3-(5-nitrocyclohepta-1,3,6-trien-1-yl)-1H-indole (PubChem CID 147915337) has the molecular formula C15H12N2O2 and a molecular weight of 252.27 g/mol. Its IUPAC name is 3-(5-nitrocyclohepta-1,3,6-trien-1-yl)-1H-indole.

Molecular Properties

Compound Name3-(5-nitrocyclohepta-1,3,6-trien-1-yl)-1H-indole
PubChem CID147915337
Molecular FormulaC15H12N2O2
Molecular Weight252.27 g/mol
Exact Mass252.09
IUPAC Name3-(5-nitrocyclohepta-1,3,6-trien-1-yl)-1H-indole
SMILESO=[N+]([O-])C1C=CC=C(c2c[nH]c3ccccc23)C=C1
InChIInChI=1S/C15H12N2O2/c18-17(19)12-5-3-4-11(8-9-12)14-10-16-15-7-2-1-6-13(14)15/h1-10,12,16H
InChIKeyIGYJOVCDJVWNCC-UHFFFAOYSA-N
XLogP3.32
TPSA58.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

4-(1H-indol-3-yl)cyclohexa-3,5-diene-1,2-dione
CID 134923817
3-[4-(1H-indol-3-yl)phenyl]-1H-indole
CID 175007681
methane;3-phenyl-1H-indole
CID 167711687
2-(1H-indol-3-yl)aniline
CID 25210227
1H-indol-3-yl-(4-nitrophenyl)diazene
CID 135447734
dimethyl 3,4-bis(1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dicarboxylate
CID 163112824
cis-(1R,2S)-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-2-nitrocyclopropane-1-carboxamide
CID 94134950
2-bromo-5-(1H-indol-3-yl)cyclohexa-2,5-diene-1,4-dione
CID 174587798
3,4-bis(1H-indol-3-yl)-1-methylpyrrole-2,5-dione
CID 2400
sodium 1H-indole-3-carboxylate
CID 23698293
3-pyridin-4-yl-1H-indole
CID 159430533
3-[5-(4-nitrophenyl)-4-phenyl-1H-imidazol-2-yl]-1H-indole
CID 3106829

Frequently Asked Questions

What is the IUPAC name of 3-(5-nitrocyclohepta-1,3,6-trien-1-yl)-1H-indole?
The IUPAC name of 3-(5-nitrocyclohepta-1,3,6-trien-1-yl)-1H-indole (CID 147915337) is 3-(5-nitrocyclohepta-1,3,6-trien-1-yl)-1H-indole.
What is the SMILES notation for 3-(5-nitrocyclohepta-1,3,6-trien-1-yl)-1H-indole?
The canonical SMILES for 3-(5-nitrocyclohepta-1,3,6-trien-1-yl)-1H-indole is O=[N+]([O-])C1C=CC=C(c2c[nH]c3ccccc23)C=C1.
What is the InChIKey of 3-(5-nitrocyclohepta-1,3,6-trien-1-yl)-1H-indole?
The InChIKey is IGYJOVCDJVWNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2/c18-17(19)12-5-3-4-11(8-9-12)14-10-16-15-7-2-1-6-13(14)15/h1-10,12,16H.
What are the key properties of 3-(5-nitrocyclohepta-1,3,6-trien-1-yl)-1H-indole?
3-(5-nitrocyclohepta-1,3,6-trien-1-yl)-1H-indole has a molecular weight of 252.27 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-nitrocyclohepta-1,3,6-trien-1-yl)-1H-indole is sourced from PubChem (CID 147915337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).