1-(4-chlorophenyl)-2-(4,5-dinitroimidazol-1-yl)ethanone

C11H7ClN4O5 — CID 4979576

IUPAC1-(4-chlorophenyl)-2-(4,5-dinitroimidazol-1-yl)ethanone
SMILESO=C(Cn1cnc([N+](=O)[O-])c1[N+](=O)[O-])c1ccc(Cl)cc1
InChIInChI=1S/C11H7ClN4O5/c12-8-3-1-7(2-4-8)9(17)5-14-6-13-10(15(18)19)11(14)16(20)21/h1-4,6H,5H2
InChIKeyPKFDKMDIKIYPQZ-UHFFFAOYSA-N
MW310.65 g/mol
LogP2.24
Rot. Bonds5

About 1-(4-chlorophenyl)-2-(4,5-dinitroimidazol-1-yl)ethanone

1-(4-chlorophenyl)-2-(4,5-dinitroimidazol-1-yl)ethanone (PubChem CID 4979576) has the molecular formula C11H7ClN4O5 and a molecular weight of 310.65 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-(4,5-dinitroimidazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-(4,5-dinitroimidazol-1-yl)ethanone
PubChem CID4979576
Molecular FormulaC11H7ClN4O5
Molecular Weight310.65 g/mol
Exact Mass310.01
IUPAC Name1-(4-chlorophenyl)-2-(4,5-dinitroimidazol-1-yl)ethanone
SMILESO=C(Cn1cnc([N+](=O)[O-])c1[N+](=O)[O-])c1ccc(Cl)cc1
InChIInChI=1S/C11H7ClN4O5/c12-8-3-1-7(2-4-8)9(17)5-14-6-13-10(15(18)19)11(14)16(20)21/h1-4,6H,5H2
InChIKeyPKFDKMDIKIYPQZ-UHFFFAOYSA-N
XLogP2.24
TPSA121.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.65
LogP ≤ 52.24
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

2-(4,5-dinitroimidazol-1-yl)acetate
CID 7066809
6-chloro-3-[2-(4-nitrophenyl)-2-oxoethyl]quinazolin-4-one
CID 4997929
2-(4-bromo-2-methyl-5-nitroimidazol-1-yl)-1-(4-chlorophenyl)ethanone
CID 10546346
3-bromo-1-[2-(4-chlorophenyl)-2-oxoethyl]-5-nitropyridin-2-one
CID 115687188
1-(4-chlorophenyl)-2-(2,6-dichloropurin-9-yl)ethanone
CID 170775423
2-(4-morpholin-4-yl-5-nitroimidazol-1-yl)-1-phenylethanone
CID 25270290
2-(3-bromo-1,2,4-triazol-1-yl)-1-(4-chlorophenyl)ethanone
CID 57177468
2-(4,5-dinitroimidazol-1-yl)-N-(3-nitro-5-phenoxyphenyl)acetamide
CID 4661288
1-(4-chlorophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)propan-1-one
CID 62023627
(5R)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
CID 40895044
6-nitro-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]quinazolin-4-one
CID 7265612
3-(4-bromophenyl)-6-[2-(4-chlorophenyl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one
CID 16815722

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-(4,5-dinitroimidazol-1-yl)ethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-(4,5-dinitroimidazol-1-yl)ethanone (CID 4979576) is 1-(4-chlorophenyl)-2-(4,5-dinitroimidazol-1-yl)ethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-(4,5-dinitroimidazol-1-yl)ethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-(4,5-dinitroimidazol-1-yl)ethanone is O=C(Cn1cnc([N+](=O)[O-])c1[N+](=O)[O-])c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-(4,5-dinitroimidazol-1-yl)ethanone?
The InChIKey is PKFDKMDIKIYPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN4O5/c12-8-3-1-7(2-4-8)9(17)5-14-6-13-10(15(18)19)11(14)16(20)21/h1-4,6H,5H2.
What are the key properties of 1-(4-chlorophenyl)-2-(4,5-dinitroimidazol-1-yl)ethanone?
1-(4-chlorophenyl)-2-(4,5-dinitroimidazol-1-yl)ethanone has a molecular weight of 310.65 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-(4,5-dinitroimidazol-1-yl)ethanone is sourced from PubChem (CID 4979576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).