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Nizofenone

C21H21ClN4O3 — CID 4514

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Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(2-chlorophenyl)-[2-[2-(diethylaminomethyl)imidazol-1-yl]-5-nitrophenyl]methanone
SMILESCCN(CC)Cc1nccn1-c1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1Cl
InChIInChI=1S/C21H21ClN4O3/c1-3-24(4-2)14-20-23-11-12-25(20)19-10-9-15(26(28)29)13-17(19)21(27)16-7-5-6-8-18(16)22/h5-13H,3-4,14H2,1-2H3
InChIKeyWZGBZLHGOVJDET-UHFFFAOYSA-N
MW412.88 g/mol
LogP4.51
Rot. Bonds8

About Nizofenone

Nizofenone (PubChem CID 4514) has the molecular formula C21H21ClN4O3 and a molecular weight of 412.88 g/mol. Its IUPAC name is (2-chlorophenyl)-[2-[2-(diethylaminomethyl)imidazol-1-yl]-5-nitrophenyl]methanone.

Molecular Properties

Compound NameNizofenone
PubChem CID4514
Molecular FormulaC21H21ClN4O3
Molecular Weight412.88 g/mol
Exact Mass412.13
IUPAC Name(2-chlorophenyl)-[2-[2-(diethylaminomethyl)imidazol-1-yl]-5-nitrophenyl]methanone
SMILESCCN(CC)Cc1nccn1-c1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1Cl
InChIInChI=1S/C21H21ClN4O3/c1-3-24(4-2)14-20-23-11-12-25(20)19-10-9-15(26(28)29)13-17(19)21(27)16-7-5-6-8-18(16)22/h5-13H,3-4,14H2,1-2H3
InChIKeyWZGBZLHGOVJDET-UHFFFAOYSA-N
XLogP4.51
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 54.51
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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Related Compounds

Methanone, (2-chlorophenyl)(2-(2-((diethylamino)methyl)-1H-imidazol-1-yl)-5-nitrophenyl)-, (2E)-2-butenedioate (1:1)
CID 5282422
(E)-1-(2-chlorophenyl)-3-(4-imidazol-1-ylphenyl)prop-2-en-1-one
CID 44516753
1-(4-Chlorophenyl)-2-[4-(2-methylanilino)-5-nitroimidazol-1-yl]ethanone
CID 44582078
1-(4-Chlorophenyl)-2-[2-methyl-4-(2-methylanilino)-5-nitroimidazol-1-yl]ethanone
CID 44582079
[5-Chloro-2-[2-[(dimethylamino)methyl]imidazol-1-yl]phenyl]-(2-chlorophenyl)methanone
CID 13186916
[5-chloro-2-(1H-imidazol-1-yl)phenyl](phenyl)methanone
CID 14357877
2',5-Dichloro-2-(imidazol-1-yl)benzophenone
CID 14357878
7-Chloro-3-[4-(2-methyl-5-nitroimidazol-1-yl)butyl]quinazolin-4-one
CID 122191334
7-Chloro-3-[5-(2-methyl-5-nitroimidazol-1-yl)pentyl]quinazolin-4-one
CID 122191335
7-Chloro-3-[6-(2-methyl-5-nitroimidazol-1-yl)hexyl]quinazolin-4-one
CID 122191336

Frequently Asked Questions

What is the IUPAC name of Nizofenone?
The IUPAC name of Nizofenone (CID 4514) is (2-chlorophenyl)-[2-[2-(diethylaminomethyl)imidazol-1-yl]-5-nitrophenyl]methanone.
What is the SMILES notation for Nizofenone?
The canonical SMILES for Nizofenone is CCN(CC)Cc1nccn1-c1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1Cl.
What is the InChIKey of Nizofenone?
The InChIKey is WZGBZLHGOVJDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3/c1-3-24(4-2)14-20-23-11-12-25(20)19-10-9-15(26(28)29)13-17(19)21(27)16-7-5-6-8-18(16)22/h5-13H,3-4,14H2,1-2H3.
What are the key properties of Nizofenone?
Nizofenone has a molecular weight of 412.88 g/mol, XLogP of 4.51, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Nizofenone is sourced from PubChem (CID 4514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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