(4-imidazol-1-yl-3-nitrophenyl)-phenylmethanone

C16H11N3O3 — CID 4884020

IUPAC(4-imidazol-1-yl-3-nitrophenyl)-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H11N3O3/c20-16(12-4-2-1-3-5-12)13-6-7-14(15(10-13)19(21)22)18-9-8-17-11-18/h1-11H
InChIKeyJVXBEKWPVLARKV-UHFFFAOYSA-N
MW293.28 g/mol
LogP3.01
Rot. Bonds4

About (4-imidazol-1-yl-3-nitrophenyl)-phenylmethanone

(4-imidazol-1-yl-3-nitrophenyl)-phenylmethanone (PubChem CID 4884020) has the molecular formula C16H11N3O3 and a molecular weight of 293.28 g/mol. Its IUPAC name is (4-imidazol-1-yl-3-nitrophenyl)-phenylmethanone.

Molecular Properties

Compound Name(4-imidazol-1-yl-3-nitrophenyl)-phenylmethanone
PubChem CID4884020
Molecular FormulaC16H11N3O3
Molecular Weight293.28 g/mol
Exact Mass293.08
IUPAC Name(4-imidazol-1-yl-3-nitrophenyl)-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H11N3O3/c20-16(12-4-2-1-3-5-12)13-6-7-14(15(10-13)19(21)22)18-9-8-17-11-18/h1-11H
InChIKeyJVXBEKWPVLARKV-UHFFFAOYSA-N
XLogP3.01
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 53.01
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 (4-imidazol-1-yl-3-nitrophenyl)-phenylmethanone?
The IUPAC name of (4-imidazol-1-yl-3-nitrophenyl)-phenylmethanone (CID 4884020) is (4-imidazol-1-yl-3-nitrophenyl)-phenylmethanone.
What is the SMILES notation for (4-imidazol-1-yl-3-nitrophenyl)-phenylmethanone?
The canonical SMILES for (4-imidazol-1-yl-3-nitrophenyl)-phenylmethanone is O=C(c1ccccc1)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1.
What is the InChIKey of (4-imidazol-1-yl-3-nitrophenyl)-phenylmethanone?
The InChIKey is JVXBEKWPVLARKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O3/c20-16(12-4-2-1-3-5-12)13-6-7-14(15(10-13)19(21)22)18-9-8-17-11-18/h1-11H.
What are the key properties of (4-imidazol-1-yl-3-nitrophenyl)-phenylmethanone?
(4-imidazol-1-yl-3-nitrophenyl)-phenylmethanone has a molecular weight of 293.28 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-imidazol-1-yl-3-nitrophenyl)-phenylmethanone is sourced from PubChem (CID 4884020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).