1-butyl-5-nitroindole-4-carbonitrile

C13H13N3O2 — CID 174651350

IUPAC1-butyl-5-nitroindole-4-carbonitrile
SMILESCCCCn1ccc2c(C#N)c([N+](=O)[O-])ccc21
InChIInChI=1S/C13H13N3O2/c1-2-3-7-15-8-6-10-11(9-14)13(16(17)18)5-4-12(10)15/h4-6,8H,2-3,7H2,1H3
InChIKeyOHRXHPUENGYELE-UHFFFAOYSA-N
MW243.27 g/mol
LogP3.22
Rot. Bonds4

About 1-butyl-5-nitroindole-4-carbonitrile

1-butyl-5-nitroindole-4-carbonitrile (PubChem CID 174651350) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 1-butyl-5-nitroindole-4-carbonitrile.

Molecular Properties

Compound Name1-butyl-5-nitroindole-4-carbonitrile
PubChem CID174651350
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name1-butyl-5-nitroindole-4-carbonitrile
SMILESCCCCn1ccc2c(C#N)c([N+](=O)[O-])ccc21
InChIInChI=1S/C13H13N3O2/c1-2-3-7-15-8-6-10-11(9-14)13(16(17)18)5-4-12(10)15/h4-6,8H,2-3,7H2,1H3
InChIKeyOHRXHPUENGYELE-UHFFFAOYSA-N
XLogP3.22
TPSA71.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-nitroindole-4-carbonitrile?
The IUPAC name of 1-butyl-5-nitroindole-4-carbonitrile (CID 174651350) is 1-butyl-5-nitroindole-4-carbonitrile.
What is the SMILES notation for 1-butyl-5-nitroindole-4-carbonitrile?
The canonical SMILES for 1-butyl-5-nitroindole-4-carbonitrile is CCCCn1ccc2c(C#N)c([N+](=O)[O-])ccc21.
What is the InChIKey of 1-butyl-5-nitroindole-4-carbonitrile?
The InChIKey is OHRXHPUENGYELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-2-3-7-15-8-6-10-11(9-14)13(16(17)18)5-4-12(10)15/h4-6,8H,2-3,7H2,1H3.
What are the key properties of 1-butyl-5-nitroindole-4-carbonitrile?
1-butyl-5-nitroindole-4-carbonitrile has a molecular weight of 243.27 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-nitroindole-4-carbonitrile is sourced from PubChem (CID 174651350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).