N-(3,4-difluorophenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide

C12H10F2N4O3 — CID 707079

IUPACN-(3,4-difluorophenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
SMILESCc1ncc([N+](=O)[O-])n1CC(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C12H10F2N4O3/c1-7-15-5-12(18(20)21)17(7)6-11(19)16-8-2-3-9(13)10(14)4-8/h2-5H,6H2,1H3,(H,16,19)
InChIKeyQDQKVUFXASQQJA-UHFFFAOYSA-N
MW296.23 g/mol
LogP2.02
Rot. Bonds4

About N-(3,4-difluorophenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide

N-(3,4-difluorophenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide (PubChem CID 707079) has the molecular formula C12H10F2N4O3 and a molecular weight of 296.23 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
PubChem CID707079
Molecular FormulaC12H10F2N4O3
Molecular Weight296.23 g/mol
Exact Mass296.07
IUPAC NameN-(3,4-difluorophenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
SMILESCc1ncc([N+](=O)[O-])n1CC(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C12H10F2N4O3/c1-7-15-5-12(18(20)21)17(7)6-11(19)16-8-2-3-9(13)10(14)4-8/h2-5H,6H2,1H3,(H,16,19)
InChIKeyQDQKVUFXASQQJA-UHFFFAOYSA-N
XLogP2.02
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.23
LogP ≤ 52.02
H-Bond Donors ≤ 51
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 N-(3,4-difluorophenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide?
The IUPAC name of N-(3,4-difluorophenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide (CID 707079) is N-(3,4-difluorophenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide?
The canonical SMILES for N-(3,4-difluorophenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide is Cc1ncc([N+](=O)[O-])n1CC(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of N-(3,4-difluorophenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide?
The InChIKey is QDQKVUFXASQQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N4O3/c1-7-15-5-12(18(20)21)17(7)6-11(19)16-8-2-3-9(13)10(14)4-8/h2-5H,6H2,1H3,(H,16,19).
What are the key properties of N-(3,4-difluorophenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide?
N-(3,4-difluorophenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide has a molecular weight of 296.23 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide is sourced from PubChem (CID 707079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).