2,2-dimethyl-5-(6-nitroindol-1-yl)pentanenitrile

C15H17N3O2 — CID 116621000

IUPAC2,2-dimethyl-5-(6-nitroindol-1-yl)pentanenitrile
SMILESCC(C)(C#N)CCCn1ccc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C15H17N3O2/c1-15(2,11-16)7-3-8-17-9-6-12-4-5-13(18(19)20)10-14(12)17/h4-6,9-10H,3,7-8H2,1-2H3
InChIKeyPCRZIUOBIHDUAB-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.88
Rot. Bonds5

About 2,2-dimethyl-5-(6-nitroindol-1-yl)pentanenitrile

2,2-dimethyl-5-(6-nitroindol-1-yl)pentanenitrile (PubChem CID 116621000) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 2,2-dimethyl-5-(6-nitroindol-1-yl)pentanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-5-(6-nitroindol-1-yl)pentanenitrile
PubChem CID116621000
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name2,2-dimethyl-5-(6-nitroindol-1-yl)pentanenitrile
SMILESCC(C)(C#N)CCCn1ccc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C15H17N3O2/c1-15(2,11-16)7-3-8-17-9-6-12-4-5-13(18(19)20)10-14(12)17/h4-6,9-10H,3,7-8H2,1-2H3
InChIKeyPCRZIUOBIHDUAB-UHFFFAOYSA-N
XLogP3.88
TPSA71.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.88
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'}

Analyze 2,2-dimethyl-5-(6-nitroindol-1-yl)pentanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-dimethyl-6-(6-nitroindol-1-yl)hexanenitrile
CID 106714558
1-(3-methylbutyl)-6-nitroindole
CID 116621059
tert-butyl-dimethyl-[2-(6-nitroindol-1-yl)ethoxy]silane
CID 69073629
1-(2-butoxyethyl)-6-nitroindole
CID 116621040
1-but-2-ynyl-6-nitroindole
CID 116620986
4-(5-nitroindol-1-yl)butanenitrile
CID 116619168
N,N-dimethyl-3-(6-nitroindol-1-yl)propanamide
CID 116621018
2,2-dimethyl-5-[5-(methylaminomethyl)indol-1-yl]pentanenitrile
CID 102915726
1-(5-cyano-5-methylhexyl)indole-5-carboxylic acid
CID 106713021
1-ethylindol-6-amine;1-ethyl-6-nitroindole
CID 159386864
1-(6-nitroindol-1-yl)butan-2-one
CID 62039751
tert-butyl N-[3-(5-nitroindol-1-yl)propyl]carbamate
CID 129185889

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-(6-nitroindol-1-yl)pentanenitrile?
The IUPAC name of 2,2-dimethyl-5-(6-nitroindol-1-yl)pentanenitrile (CID 116621000) is 2,2-dimethyl-5-(6-nitroindol-1-yl)pentanenitrile.
What is the SMILES notation for 2,2-dimethyl-5-(6-nitroindol-1-yl)pentanenitrile?
The canonical SMILES for 2,2-dimethyl-5-(6-nitroindol-1-yl)pentanenitrile is CC(C)(C#N)CCCn1ccc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 2,2-dimethyl-5-(6-nitroindol-1-yl)pentanenitrile?
The InChIKey is PCRZIUOBIHDUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-15(2,11-16)7-3-8-17-9-6-12-4-5-13(18(19)20)10-14(12)17/h4-6,9-10H,3,7-8H2,1-2H3.
What are the key properties of 2,2-dimethyl-5-(6-nitroindol-1-yl)pentanenitrile?
2,2-dimethyl-5-(6-nitroindol-1-yl)pentanenitrile has a molecular weight of 271.32 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(6-nitroindol-1-yl)pentanenitrile is sourced from PubChem (CID 116621000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).