1-[2-(3-nitrophenyl)-2-oxoethyl]imidazole-4,5-dicarbonitrile

C13H7N5O3 — CID 115944797

IUPAC1-[2-(3-nitrophenyl)-2-oxoethyl]imidazole-4,5-dicarbonitrile
SMILESN#Cc1ncn(CC(=O)c2cccc([N+](=O)[O-])c2)c1C#N
InChIInChI=1S/C13H7N5O3/c14-5-11-12(6-15)17(8-16-11)7-13(19)9-2-1-3-10(4-9)18(20)21/h1-4,8H,7H2
InChIKeyMJZGYIUKPWBLHC-UHFFFAOYSA-N
MW281.23 g/mol
LogP1.42
Rot. Bonds4

About 1-[2-(3-nitrophenyl)-2-oxoethyl]imidazole-4,5-dicarbonitrile

1-[2-(3-nitrophenyl)-2-oxoethyl]imidazole-4,5-dicarbonitrile (PubChem CID 115944797) has the molecular formula C13H7N5O3 and a molecular weight of 281.23 g/mol. Its IUPAC name is 1-[2-(3-nitrophenyl)-2-oxoethyl]imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1-[2-(3-nitrophenyl)-2-oxoethyl]imidazole-4,5-dicarbonitrile
PubChem CID115944797
Molecular FormulaC13H7N5O3
Molecular Weight281.23 g/mol
Exact Mass281.05
IUPAC Name1-[2-(3-nitrophenyl)-2-oxoethyl]imidazole-4,5-dicarbonitrile
SMILESN#Cc1ncn(CC(=O)c2cccc([N+](=O)[O-])c2)c1C#N
InChIInChI=1S/C13H7N5O3/c14-5-11-12(6-15)17(8-16-11)7-13(19)9-2-1-3-10(4-9)18(20)21/h1-4,8H,7H2
InChIKeyMJZGYIUKPWBLHC-UHFFFAOYSA-N
XLogP1.42
TPSA125.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.23
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

1-[2-(3-nitrophenyl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
CID 60709677
1-(3-nitrophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 62023816
3-[2-(3-bromophenyl)-2-oxoethyl]-6-nitroquinazolin-4-one
CID 7265631
5-bromo-3-[2-(3-nitrophenyl)-2-oxoethyl]pyrimidin-4-one
CID 66310403
1-[2-(3-nitrophenyl)-2-oxoethyl]-3-propan-2-ylimidazol-2-one
CID 80580193
1-(3-nitrophenyl)-2-pyrrolidin-1-ylethanone
CID 43219354
N-(2-cyanophenyl)-2-(4,5-dicyanoimidazol-1-yl)acetamide
CID 115944720
1-[2-(3-nitrophenyl)-2-oxoethyl]pyridin-4-one
CID 62879502
2-(4,5-dicyanoimidazol-1-yl)-4-nitrobenzoic acid
CID 115944688
1-[2-(3-nitrophenyl)-2-oxoethyl]-3-propylimidazol-2-one
CID 80579322
2-chloro-1-(3-nitrophenyl)ethanone
CID 7437
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(3-nitrophenyl)ethanone
CID 62131043

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-nitrophenyl)-2-oxoethyl]imidazole-4,5-dicarbonitrile?
The IUPAC name of 1-[2-(3-nitrophenyl)-2-oxoethyl]imidazole-4,5-dicarbonitrile (CID 115944797) is 1-[2-(3-nitrophenyl)-2-oxoethyl]imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 1-[2-(3-nitrophenyl)-2-oxoethyl]imidazole-4,5-dicarbonitrile?
The canonical SMILES for 1-[2-(3-nitrophenyl)-2-oxoethyl]imidazole-4,5-dicarbonitrile is N#Cc1ncn(CC(=O)c2cccc([N+](=O)[O-])c2)c1C#N.
What is the InChIKey of 1-[2-(3-nitrophenyl)-2-oxoethyl]imidazole-4,5-dicarbonitrile?
The InChIKey is MJZGYIUKPWBLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7N5O3/c14-5-11-12(6-15)17(8-16-11)7-13(19)9-2-1-3-10(4-9)18(20)21/h1-4,8H,7H2.
What are the key properties of 1-[2-(3-nitrophenyl)-2-oxoethyl]imidazole-4,5-dicarbonitrile?
1-[2-(3-nitrophenyl)-2-oxoethyl]imidazole-4,5-dicarbonitrile has a molecular weight of 281.23 g/mol, XLogP of 1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-nitrophenyl)-2-oxoethyl]imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 115944797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).