2-butyl-1-nitroindole

C12H14N2O2 — CID 19754323

IUPAC2-butyl-1-nitroindole
SMILESCCCCc1cc2ccccc2n1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O2/c1-2-3-7-11-9-10-6-4-5-8-12(10)13(11)14(15)16/h4-6,8-9H,2-3,7H2,1H3
InChIKeyDIRQCFCSQPVWKH-UHFFFAOYSA-N
MW218.26 g/mol
LogP3.02
Rot. Bonds4

About 2-butyl-1-nitroindole

2-butyl-1-nitroindole (PubChem CID 19754323) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 2-butyl-1-nitroindole.

Molecular Properties

Compound Name2-butyl-1-nitroindole
PubChem CID19754323
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name2-butyl-1-nitroindole
SMILESCCCCc1cc2ccccc2n1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O2/c1-2-3-7-11-9-10-6-4-5-8-12(10)13(11)14(15)16/h4-6,8-9H,2-3,7H2,1H3
InChIKeyDIRQCFCSQPVWKH-UHFFFAOYSA-N
XLogP3.02
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-nitro-2-phenylindole
CID 142605461
1-(2-octylindol-1-yl)ethanone
CID 16726259
2-butyl-1-(2-methoxyphenyl)indole
CID 86031252
1-methyl-2-propylindole
CID 13170349
1-nonyl-2-propylindole
CID 19869956
1-butyl-2-(4-nitrophenyl)indole
CID 12654268
1-[methoxy-(4-nitrophenyl)methyl]-2-propylindole
CID 11278772
3-butyl-2-thiophen-2-ylpyrrolo[1,2-a]indol-1-one
CID 102359581
2-(2-propylindol-1-yl)acetic acid
CID 139491348
2-butyl-3-methylnaphthalene
CID 173304138
2-ethyl-1-hydroxyindole
CID 22747467
3-butyl-1-(4-methylphenyl)sulfonylquinolin-2-one
CID 162411610

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-nitroindole?
The IUPAC name of 2-butyl-1-nitroindole (CID 19754323) is 2-butyl-1-nitroindole.
What is the SMILES notation for 2-butyl-1-nitroindole?
The canonical SMILES for 2-butyl-1-nitroindole is CCCCc1cc2ccccc2n1[N+](=O)[O-].
What is the InChIKey of 2-butyl-1-nitroindole?
The InChIKey is DIRQCFCSQPVWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-2-3-7-11-9-10-6-4-5-8-12(10)13(11)14(15)16/h4-6,8-9H,2-3,7H2,1H3.
What are the key properties of 2-butyl-1-nitroindole?
2-butyl-1-nitroindole has a molecular weight of 218.26 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-nitroindole is sourced from PubChem (CID 19754323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).