2-butyl-6-nitro-2,3-dihydro-1H-indole

C12H16N2O2 — CID 151493892

IUPAC2-butyl-6-nitro-2,3-dihydro-1H-indole
SMILESCCCCC1Cc2ccc([N+](=O)[O-])cc2N1
InChIInChI=1S/C12H16N2O2/c1-2-3-4-10-7-9-5-6-11(14(15)16)8-12(9)13-10/h5-6,8,10,13H,2-4,7H2,1H3
InChIKeyPPAIHPCEFHDTTJ-UHFFFAOYSA-N
MW220.27 g/mol
LogP3.12
Rot. Bonds4

About 2-butyl-6-nitro-2,3-dihydro-1H-indole

2-butyl-6-nitro-2,3-dihydro-1H-indole (PubChem CID 151493892) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 2-butyl-6-nitro-2,3-dihydro-1H-indole.

Molecular Properties

Compound Name2-butyl-6-nitro-2,3-dihydro-1H-indole
PubChem CID151493892
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name2-butyl-6-nitro-2,3-dihydro-1H-indole
SMILESCCCCC1Cc2ccc([N+](=O)[O-])cc2N1
InChIInChI=1S/C12H16N2O2/c1-2-3-4-10-7-9-5-6-11(14(15)16)8-12(9)13-10/h5-6,8,10,13H,2-4,7H2,1H3
InChIKeyPPAIHPCEFHDTTJ-UHFFFAOYSA-N
XLogP3.12
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 53.12
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'}

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Related Compounds

2-nonyl-2,3-dihydro-1H-indole
CID 65041926
(2S)-2-methyl-7-nitro-1,2,3,4-tetrahydroquinoline
CID 129394828
methyl (2S)-6-nitro-2,3-dihydro-1H-indole-2-carboxylate
CID 59440122
5-nitro-3-octyl-2,3-dihydro-1H-indole
CID 106985809
3-heptyl-5-nitro-1,3-dihydroindol-2-one
CID 106987083
3-heptyl-5-nitro-2,3-dihydro-1H-indole
CID 106986289
(2S)-2-pentadecyl-2,3-dihydro-1H-indole-5-carboxylic acid
CID 70487224
2-butyl-3,3-dimethyl-5-nitro-2H-1-benzothiophene
CID 174355502
2-cyclopropyl-5-nitro-2,3-dihydro-1H-indole
CID 70828062
2-(5-nitro-2,3-dihydro-1H-indol-2-yl)propan-1-ol
CID 70828178
4-methyl-7-nitro-1-propyl-4,5-dihydro-3H-1,5-benzodiazepin-2-one
CID 44613532
2-ethyl-6-nitro-2,3-dihydroinden-1-one
CID 154553846

Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-nitro-2,3-dihydro-1H-indole?
The IUPAC name of 2-butyl-6-nitro-2,3-dihydro-1H-indole (CID 151493892) is 2-butyl-6-nitro-2,3-dihydro-1H-indole.
What is the SMILES notation for 2-butyl-6-nitro-2,3-dihydro-1H-indole?
The canonical SMILES for 2-butyl-6-nitro-2,3-dihydro-1H-indole is CCCCC1Cc2ccc([N+](=O)[O-])cc2N1.
What is the InChIKey of 2-butyl-6-nitro-2,3-dihydro-1H-indole?
The InChIKey is PPAIHPCEFHDTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-2-3-4-10-7-9-5-6-11(14(15)16)8-12(9)13-10/h5-6,8,10,13H,2-4,7H2,1H3.
What are the key properties of 2-butyl-6-nitro-2,3-dihydro-1H-indole?
2-butyl-6-nitro-2,3-dihydro-1H-indole has a molecular weight of 220.27 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6-nitro-2,3-dihydro-1H-indole is sourced from PubChem (CID 151493892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).