N-[4-[chloro(difluoro)methoxy]phenyl]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide

C13H11ClF2N4O4 — CID 1260725

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
SMILESCc1ncc([N+](=O)[O-])n1CC(=O)Nc1ccc(OC(F)(F)Cl)cc1
InChIInChI=1S/C13H11ClF2N4O4/c1-8-17-6-12(20(22)23)19(8)7-11(21)18-9-2-4-10(5-3-9)24-13(14,15)16/h2-6H,7H2,1H3,(H,18,21)
InChIKeyGIIGHJKQSJPJEY-UHFFFAOYSA-N
MW360.70 g/mol
LogP2.91
Rot. Bonds6

About N-[4-[chloro(difluoro)methoxy]phenyl]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide

N-[4-[chloro(difluoro)methoxy]phenyl]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide (PubChem CID 1260725) has the molecular formula C13H11ClF2N4O4 and a molecular weight of 360.70 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
PubChem CID1260725
Molecular FormulaC13H11ClF2N4O4
Molecular Weight360.70 g/mol
Exact Mass360.04
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
SMILESCc1ncc([N+](=O)[O-])n1CC(=O)Nc1ccc(OC(F)(F)Cl)cc1
InChIInChI=1S/C13H11ClF2N4O4/c1-8-17-6-12(20(22)23)19(8)7-11(21)18-9-2-4-10(5-3-9)24-13(14,15)16/h2-6H,7H2,1H3,(H,18,21)
InChIKeyGIIGHJKQSJPJEY-UHFFFAOYSA-N
XLogP2.91
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.70
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-[4-[chloro(difluoro)methoxy]phenyl]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide (CID 1260725) is N-[4-[chloro(difluoro)methoxy]phenyl]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide is Cc1ncc([N+](=O)[O-])n1CC(=O)Nc1ccc(OC(F)(F)Cl)cc1.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide?
The InChIKey is GIIGHJKQSJPJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF2N4O4/c1-8-17-6-12(20(22)23)19(8)7-11(21)18-9-2-4-10(5-3-9)24-13(14,15)16/h2-6H,7H2,1H3,(H,18,21).
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide has a molecular weight of 360.70 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide is sourced from PubChem (CID 1260725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).