4-(5-nitroindol-1-yl)butanenitrile

C12H11N3O2 — CID 116619168

IUPAC4-(5-nitroindol-1-yl)butanenitrile
SMILESN#CCCCn1ccc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C12H11N3O2/c13-6-1-2-7-14-8-5-10-9-11(15(16)17)3-4-12(10)14/h3-5,8-9H,1-2,7H2
InChIKeyLTURJODWVMVAOS-UHFFFAOYSA-N
MW229.24 g/mol
LogP2.85
Rot. Bonds4

About 4-(5-nitroindol-1-yl)butanenitrile

4-(5-nitroindol-1-yl)butanenitrile (PubChem CID 116619168) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is 4-(5-nitroindol-1-yl)butanenitrile.

Molecular Properties

Compound Name4-(5-nitroindol-1-yl)butanenitrile
PubChem CID116619168
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC Name4-(5-nitroindol-1-yl)butanenitrile
SMILESN#CCCCn1ccc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C12H11N3O2/c13-6-1-2-7-14-8-5-10-9-11(15(16)17)3-4-12(10)14/h3-5,8-9H,1-2,7H2
InChIKeyLTURJODWVMVAOS-UHFFFAOYSA-N
XLogP2.85
TPSA71.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-(5-nitroindol-1-yl)butanenitrile?
The IUPAC name of 4-(5-nitroindol-1-yl)butanenitrile (CID 116619168) is 4-(5-nitroindol-1-yl)butanenitrile.
What is the SMILES notation for 4-(5-nitroindol-1-yl)butanenitrile?
The canonical SMILES for 4-(5-nitroindol-1-yl)butanenitrile is N#CCCCn1ccc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 4-(5-nitroindol-1-yl)butanenitrile?
The InChIKey is LTURJODWVMVAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2/c13-6-1-2-7-14-8-5-10-9-11(15(16)17)3-4-12(10)14/h3-5,8-9H,1-2,7H2.
What are the key properties of 4-(5-nitroindol-1-yl)butanenitrile?
4-(5-nitroindol-1-yl)butanenitrile has a molecular weight of 229.24 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-nitroindol-1-yl)butanenitrile is sourced from PubChem (CID 116619168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).