4-[2-(4-nitroimidazol-1-yl)acetyl]benzonitrile

C12H8N4O3 — CID 62024277

IUPAC4-[2-(4-nitroimidazol-1-yl)acetyl]benzonitrile
SMILESN#Cc1ccc(C(=O)Cn2cnc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C12H8N4O3/c13-5-9-1-3-10(4-2-9)11(17)6-15-7-12(14-8-15)16(18)19/h1-4,7-8H,6H2
InChIKeyAESWXXHRGRUPLB-UHFFFAOYSA-N
MW256.22 g/mol
LogP1.55
Rot. Bonds4

About 4-[2-(4-nitroimidazol-1-yl)acetyl]benzonitrile

4-[2-(4-nitroimidazol-1-yl)acetyl]benzonitrile (PubChem CID 62024277) has the molecular formula C12H8N4O3 and a molecular weight of 256.22 g/mol. Its IUPAC name is 4-[2-(4-nitroimidazol-1-yl)acetyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(4-nitroimidazol-1-yl)acetyl]benzonitrile
PubChem CID62024277
Molecular FormulaC12H8N4O3
Molecular Weight256.22 g/mol
Exact Mass256.06
IUPAC Name4-[2-(4-nitroimidazol-1-yl)acetyl]benzonitrile
SMILESN#Cc1ccc(C(=O)Cn2cnc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C12H8N4O3/c13-5-9-1-3-10(4-2-9)11(17)6-15-7-12(14-8-15)16(18)19/h1-4,7-8H,6H2
InChIKeyAESWXXHRGRUPLB-UHFFFAOYSA-N
XLogP1.55
TPSA101.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[2-(4-nitroimidazol-1-yl)acetyl]benzonitrile?
The IUPAC name of 4-[2-(4-nitroimidazol-1-yl)acetyl]benzonitrile (CID 62024277) is 4-[2-(4-nitroimidazol-1-yl)acetyl]benzonitrile.
What is the SMILES notation for 4-[2-(4-nitroimidazol-1-yl)acetyl]benzonitrile?
The canonical SMILES for 4-[2-(4-nitroimidazol-1-yl)acetyl]benzonitrile is N#Cc1ccc(C(=O)Cn2cnc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-[2-(4-nitroimidazol-1-yl)acetyl]benzonitrile?
The InChIKey is AESWXXHRGRUPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O3/c13-5-9-1-3-10(4-2-9)11(17)6-15-7-12(14-8-15)16(18)19/h1-4,7-8H,6H2.
What are the key properties of 4-[2-(4-nitroimidazol-1-yl)acetyl]benzonitrile?
4-[2-(4-nitroimidazol-1-yl)acetyl]benzonitrile has a molecular weight of 256.22 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-nitroimidazol-1-yl)acetyl]benzonitrile is sourced from PubChem (CID 62024277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).