2-(3-benzyl-5-nitroimidazol-4-yl)-2-phenylpropanenitrile

C19H16N4O2 — CID 15365801

IUPAC2-(3-benzyl-5-nitroimidazol-4-yl)-2-phenylpropanenitrile
SMILESCC(C#N)(c1ccccc1)c1c([N+](=O)[O-])ncn1Cc1ccccc1
InChIInChI=1S/C19H16N4O2/c1-19(13-20,16-10-6-3-7-11-16)17-18(23(24)25)21-14-22(17)12-15-8-4-2-5-9-15/h2-11,14H,12H2,1H3
InChIKeyBLYCALFGBBTHCO-UHFFFAOYSA-N
MW332.36 g/mol
LogP3.67
Rot. Bonds5

About 2-(3-benzyl-5-nitroimidazol-4-yl)-2-phenylpropanenitrile

2-(3-benzyl-5-nitroimidazol-4-yl)-2-phenylpropanenitrile (PubChem CID 15365801) has the molecular formula C19H16N4O2 and a molecular weight of 332.36 g/mol. Its IUPAC name is 2-(3-benzyl-5-nitroimidazol-4-yl)-2-phenylpropanenitrile.

Molecular Properties

Compound Name2-(3-benzyl-5-nitroimidazol-4-yl)-2-phenylpropanenitrile
PubChem CID15365801
Molecular FormulaC19H16N4O2
Molecular Weight332.36 g/mol
Exact Mass332.13
IUPAC Name2-(3-benzyl-5-nitroimidazol-4-yl)-2-phenylpropanenitrile
SMILESCC(C#N)(c1ccccc1)c1c([N+](=O)[O-])ncn1Cc1ccccc1
InChIInChI=1S/C19H16N4O2/c1-19(13-20,16-10-6-3-7-11-16)17-18(23(24)25)21-14-22(17)12-15-8-4-2-5-9-15/h2-11,14H,12H2,1H3
InChIKeyBLYCALFGBBTHCO-UHFFFAOYSA-N
XLogP3.67
TPSA84.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(3-benzyl-5-nitroimidazol-4-yl)-2-phenylpropanenitrile?
The IUPAC name of 2-(3-benzyl-5-nitroimidazol-4-yl)-2-phenylpropanenitrile (CID 15365801) is 2-(3-benzyl-5-nitroimidazol-4-yl)-2-phenylpropanenitrile.
What is the SMILES notation for 2-(3-benzyl-5-nitroimidazol-4-yl)-2-phenylpropanenitrile?
The canonical SMILES for 2-(3-benzyl-5-nitroimidazol-4-yl)-2-phenylpropanenitrile is CC(C#N)(c1ccccc1)c1c([N+](=O)[O-])ncn1Cc1ccccc1.
What is the InChIKey of 2-(3-benzyl-5-nitroimidazol-4-yl)-2-phenylpropanenitrile?
The InChIKey is BLYCALFGBBTHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2/c1-19(13-20,16-10-6-3-7-11-16)17-18(23(24)25)21-14-22(17)12-15-8-4-2-5-9-15/h2-11,14H,12H2,1H3.
What are the key properties of 2-(3-benzyl-5-nitroimidazol-4-yl)-2-phenylpropanenitrile?
2-(3-benzyl-5-nitroimidazol-4-yl)-2-phenylpropanenitrile has a molecular weight of 332.36 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-5-nitroimidazol-4-yl)-2-phenylpropanenitrile is sourced from PubChem (CID 15365801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).