N-[(E)-(2-chlorophenyl)methylideneamino]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide

C13H12ClN5O3 — CID 71658493

IUPACN-[(E)-(2-chlorophenyl)methylideneamino]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
SMILESCc1ncc([N+](=O)[O-])n1CC(=O)N/N=C/c1ccccc1Cl
InChIInChI=1S/C13H12ClN5O3/c1-9-15-7-13(19(21)22)18(9)8-12(20)17-16-6-10-4-2-3-5-11(10)14/h2-7H,8H2,1H3,(H,17,20)/b16-6+
InChIKeySRARKPHXUNCKQJ-OMCISZLKSA-N
MW321.72 g/mol
LogP1.90
Rot. Bonds5

About N-[(E)-(2-chlorophenyl)methylideneamino]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide

N-[(E)-(2-chlorophenyl)methylideneamino]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide (PubChem CID 71658493) has the molecular formula C13H12ClN5O3 and a molecular weight of 321.72 g/mol. Its IUPAC name is N-[(E)-(2-chlorophenyl)methylideneamino]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-(2-chlorophenyl)methylideneamino]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
PubChem CID71658493
Molecular FormulaC13H12ClN5O3
Molecular Weight321.72 g/mol
Exact Mass321.06
IUPAC NameN-[(E)-(2-chlorophenyl)methylideneamino]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
SMILESCc1ncc([N+](=O)[O-])n1CC(=O)N/N=C/c1ccccc1Cl
InChIInChI=1S/C13H12ClN5O3/c1-9-15-7-13(19(21)22)18(9)8-12(20)17-16-6-10-4-2-3-5-11(10)14/h2-7H,8H2,1H3,(H,17,20)/b16-6+
InChIKeySRARKPHXUNCKQJ-OMCISZLKSA-N
XLogP1.90
TPSA102.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.72
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-methyl-5-nitroimidazol-1-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
CID 73348885
2-(2-methyl-5-nitroimidazol-1-yl)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide
CID 71698415
N-[(E)-(4-ethylphenyl)methylideneamino]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
CID 71698413
N-[(E)-(3-fluorophenyl)methylideneamino]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
CID 51665564
N-[(3-fluorophenyl)methylideneamino]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
CID 3643804
N-[(2-chlorophenyl)methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
CID 3572062
N-[(E)-[2-(4-fluorophenoxy)-6-methylquinolin-3-yl]methylideneamino]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
CID 86276229
2-(2-methyl-5-nitroimidazol-1-yl)-N-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]acetamide
CID 39378678
N-(2,6-dimethylphenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
CID 538001
N-[(2-chlorophenyl)methylideneamino]-2-(3-methyl-2-oxoquinoxalin-1-yl)acetamide
CID 75150430
N-[(2-chlorophenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 4291716
N-[(E)-(2-chlorophenyl)methylideneamino]-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 6886093

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-chlorophenyl)methylideneamino]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide?
The IUPAC name of N-[(E)-(2-chlorophenyl)methylideneamino]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide (CID 71658493) is N-[(E)-(2-chlorophenyl)methylideneamino]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide.
What is the SMILES notation for N-[(E)-(2-chlorophenyl)methylideneamino]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide?
The canonical SMILES for N-[(E)-(2-chlorophenyl)methylideneamino]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide is Cc1ncc([N+](=O)[O-])n1CC(=O)N/N=C/c1ccccc1Cl.
What is the InChIKey of N-[(E)-(2-chlorophenyl)methylideneamino]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide?
The InChIKey is SRARKPHXUNCKQJ-OMCISZLKSA-N. The full InChI is InChI=1S/C13H12ClN5O3/c1-9-15-7-13(19(21)22)18(9)8-12(20)17-16-6-10-4-2-3-5-11(10)14/h2-7H,8H2,1H3,(H,17,20)/b16-6+.
What are the key properties of N-[(E)-(2-chlorophenyl)methylideneamino]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide?
N-[(E)-(2-chlorophenyl)methylideneamino]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide has a molecular weight of 321.72 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-chlorophenyl)methylideneamino]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide is sourced from PubChem (CID 71658493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).