2,2-dimethyl-6-(6-nitroindol-1-yl)hexanenitrile

C16H19N3O2 — CID 106714558

IUPAC2,2-dimethyl-6-(6-nitroindol-1-yl)hexanenitrile
SMILESCC(C)(C#N)CCCCn1ccc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C16H19N3O2/c1-16(2,12-17)8-3-4-9-18-10-7-13-5-6-14(19(20)21)11-15(13)18/h5-7,10-11H,3-4,8-9H2,1-2H3
InChIKeyCEBBLUMATTWHJI-UHFFFAOYSA-N
MW285.35 g/mol
LogP4.27
Rot. Bonds6

About 2,2-dimethyl-6-(6-nitroindol-1-yl)hexanenitrile

2,2-dimethyl-6-(6-nitroindol-1-yl)hexanenitrile (PubChem CID 106714558) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 2,2-dimethyl-6-(6-nitroindol-1-yl)hexanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-6-(6-nitroindol-1-yl)hexanenitrile
PubChem CID106714558
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name2,2-dimethyl-6-(6-nitroindol-1-yl)hexanenitrile
SMILESCC(C)(C#N)CCCCn1ccc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C16H19N3O2/c1-16(2,12-17)8-3-4-9-18-10-7-13-5-6-14(19(20)21)11-15(13)18/h5-7,10-11H,3-4,8-9H2,1-2H3
InChIKeyCEBBLUMATTWHJI-UHFFFAOYSA-N
XLogP4.27
TPSA71.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 54.27
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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Related Compounds

2,2-dimethyl-5-(6-nitroindol-1-yl)pentanenitrile
CID 116621000
1-(5-cyano-5-methylhexyl)indole-5-carboxylic acid
CID 106713021
1-(3-methylbutyl)-6-nitroindole
CID 116621059
4-(5-nitroindol-1-yl)butanenitrile
CID 116619168
N,N-dimethyl-3-(6-nitroindol-1-yl)propanamide
CID 116621018
tert-butyl-dimethyl-[2-(6-nitroindol-1-yl)ethoxy]silane
CID 69073629
6-[5-(aminomethyl)indol-1-yl]-2,2-dimethylhexanenitrile
CID 106713590
1-(2-butoxyethyl)-6-nitroindole
CID 116621040
tert-butyl N-[3-(5-nitroindol-1-yl)propyl]carbamate
CID 129185889
1-but-2-ynyl-6-nitroindole
CID 116620986
6-(5-nitroindol-1-yl)hexan-2-one
CID 62023942
1-(6-nitroindol-1-yl)butan-2-one
CID 62039751

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-(6-nitroindol-1-yl)hexanenitrile?
The IUPAC name of 2,2-dimethyl-6-(6-nitroindol-1-yl)hexanenitrile (CID 106714558) is 2,2-dimethyl-6-(6-nitroindol-1-yl)hexanenitrile.
What is the SMILES notation for 2,2-dimethyl-6-(6-nitroindol-1-yl)hexanenitrile?
The canonical SMILES for 2,2-dimethyl-6-(6-nitroindol-1-yl)hexanenitrile is CC(C)(C#N)CCCCn1ccc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 2,2-dimethyl-6-(6-nitroindol-1-yl)hexanenitrile?
The InChIKey is CEBBLUMATTWHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-16(2,12-17)8-3-4-9-18-10-7-13-5-6-14(19(20)21)11-15(13)18/h5-7,10-11H,3-4,8-9H2,1-2H3.
What are the key properties of 2,2-dimethyl-6-(6-nitroindol-1-yl)hexanenitrile?
2,2-dimethyl-6-(6-nitroindol-1-yl)hexanenitrile has a molecular weight of 285.35 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-(6-nitroindol-1-yl)hexanenitrile is sourced from PubChem (CID 106714558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).