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'}

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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).