cyclopropyl-[4-(4-nitroimidazol-1-yl)phenyl]methanone

C13H11N3O3 — CID 155527638

IUPACcyclopropyl-[4-(4-nitroimidazol-1-yl)phenyl]methanone
SMILESO=C(c1ccc(-n2cnc([N+](=O)[O-])c2)cc1)C1CC1
InChIInChI=1S/C13H11N3O3/c17-13(9-1-2-9)10-3-5-11(6-4-10)15-7-12(14-8-15)16(18)19/h3-9H,1-2H2
InChIKeyPLXSEDCFAAMRKY-UHFFFAOYSA-N
MW257.25 g/mol
LogP2.37
Rot. Bonds4

About cyclopropyl-[4-(4-nitroimidazol-1-yl)phenyl]methanone

cyclopropyl-[4-(4-nitroimidazol-1-yl)phenyl]methanone (PubChem CID 155527638) has the molecular formula C13H11N3O3 and a molecular weight of 257.25 g/mol. Its IUPAC name is cyclopropyl-[4-(4-nitroimidazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Namecyclopropyl-[4-(4-nitroimidazol-1-yl)phenyl]methanone
PubChem CID155527638
Molecular FormulaC13H11N3O3
Molecular Weight257.25 g/mol
Exact Mass257.08
IUPAC Namecyclopropyl-[4-(4-nitroimidazol-1-yl)phenyl]methanone
SMILESO=C(c1ccc(-n2cnc([N+](=O)[O-])c2)cc1)C1CC1
InChIInChI=1S/C13H11N3O3/c17-13(9-1-2-9)10-3-5-11(6-4-10)15-7-12(14-8-15)16(18)19/h3-9H,1-2H2
InChIKeyPLXSEDCFAAMRKY-UHFFFAOYSA-N
XLogP2.37
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 52.37
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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Related Compounds

1-(4-(1H-Imidazol-1-yl)phenyl)ethanone
CID 82316
4-(1H-imidazol-1-yl)benzaldehyde
CID 736530
2-Imidazol-1-yl-1-(4-nitrophenyl)ethanone
CID 53600
1-(4-Aminophenyl)-2-(1h-imidazol-1-yl)ethanone
CID 53602
4-(1H-imidazol-1-yl)benzamide
CID 2768493
2-{4-nitrophenyl}-1-(1-methyl-1H-imidazol-2-yl)ethanone
CID 845876
[4-(1H-imidazol-1-yl)phenyl](phenyl)methanone
CID 1222494
cyclopropyl-[4-(1H-imidazol-1-yl)phenyl]methanone
CID 13764011
4-(2-Methyl-1H-imidazol-1-yl)benzaldehyde
CID 3159662
(4-Imidazol-1-yl-3-nitrophenyl)-phenylmethanone
CID 4884020
1-(4-(2-methyl-1H-imidazol-1-yl)phenyl)ethan-1-one
CID 28414435
2-[(1-methyl-1H-imidazol-2-yl)thio]-1-(4-nitrophenyl)ethanone
CID 745439

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-(4-nitroimidazol-1-yl)phenyl]methanone?
The IUPAC name of cyclopropyl-[4-(4-nitroimidazol-1-yl)phenyl]methanone (CID 155527638) is cyclopropyl-[4-(4-nitroimidazol-1-yl)phenyl]methanone.
What is the SMILES notation for cyclopropyl-[4-(4-nitroimidazol-1-yl)phenyl]methanone?
The canonical SMILES for cyclopropyl-[4-(4-nitroimidazol-1-yl)phenyl]methanone is O=C(c1ccc(-n2cnc([N+](=O)[O-])c2)cc1)C1CC1.
What is the InChIKey of cyclopropyl-[4-(4-nitroimidazol-1-yl)phenyl]methanone?
The InChIKey is PLXSEDCFAAMRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3/c17-13(9-1-2-9)10-3-5-11(6-4-10)15-7-12(14-8-15)16(18)19/h3-9H,1-2H2.
What are the key properties of cyclopropyl-[4-(4-nitroimidazol-1-yl)phenyl]methanone?
cyclopropyl-[4-(4-nitroimidazol-1-yl)phenyl]methanone has a molecular weight of 257.25 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[4-(4-nitroimidazol-1-yl)phenyl]methanone is sourced from PubChem (CID 155527638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).