4-[(4-nitroindol-1-yl)methyl]benzonitrile

C16H11N3O2 — CID 115635439

IUPAC4-[(4-nitroindol-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(Cn2ccc3c([N+](=O)[O-])cccc32)cc1
InChIInChI=1S/C16H11N3O2/c17-10-12-4-6-13(7-5-12)11-18-9-8-14-15(18)2-1-3-16(14)19(20)21/h1-9H,11H2
InChIKeySMKBZFGBWLAGBQ-UHFFFAOYSA-N
MW277.28 g/mol
LogP3.47
Rot. Bonds3

About 4-[(4-nitroindol-1-yl)methyl]benzonitrile

4-[(4-nitroindol-1-yl)methyl]benzonitrile (PubChem CID 115635439) has the molecular formula C16H11N3O2 and a molecular weight of 277.28 g/mol. Its IUPAC name is 4-[(4-nitroindol-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(4-nitroindol-1-yl)methyl]benzonitrile
PubChem CID115635439
Molecular FormulaC16H11N3O2
Molecular Weight277.28 g/mol
Exact Mass277.09
IUPAC Name4-[(4-nitroindol-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(Cn2ccc3c([N+](=O)[O-])cccc32)cc1
InChIInChI=1S/C16H11N3O2/c17-10-12-4-6-13(7-5-12)11-18-9-8-14-15(18)2-1-3-16(14)19(20)21/h1-9H,11H2
InChIKeySMKBZFGBWLAGBQ-UHFFFAOYSA-N
XLogP3.47
TPSA71.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 53.47
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 4-[(4-nitroindol-1-yl)methyl]benzonitrile?
The IUPAC name of 4-[(4-nitroindol-1-yl)methyl]benzonitrile (CID 115635439) is 4-[(4-nitroindol-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(4-nitroindol-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(4-nitroindol-1-yl)methyl]benzonitrile is N#Cc1ccc(Cn2ccc3c([N+](=O)[O-])cccc32)cc1.
What is the InChIKey of 4-[(4-nitroindol-1-yl)methyl]benzonitrile?
The InChIKey is SMKBZFGBWLAGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O2/c17-10-12-4-6-13(7-5-12)11-18-9-8-14-15(18)2-1-3-16(14)19(20)21/h1-9H,11H2.
What are the key properties of 4-[(4-nitroindol-1-yl)methyl]benzonitrile?
4-[(4-nitroindol-1-yl)methyl]benzonitrile has a molecular weight of 277.28 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-nitroindol-1-yl)methyl]benzonitrile is sourced from PubChem (CID 115635439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).