2-(4-nitroimidazol-1-yl)-N-(phenylcarbamoyl)acetamide

C12H11N5O4 — CID 24650223

IUPAC2-(4-nitroimidazol-1-yl)-N-(phenylcarbamoyl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])c1)NC(=O)Nc1ccccc1
InChIInChI=1S/C12H11N5O4/c18-11(7-16-6-10(13-8-16)17(20)21)15-12(19)14-9-4-2-1-3-5-9/h1-6,8H,7H2,(H2,14,15,18,19)
InChIKeyVMRWYQZZFPPAMD-UHFFFAOYSA-N
MW289.25 g/mol
LogP1.14
Rot. Bonds4

About 2-(4-nitroimidazol-1-yl)-N-(phenylcarbamoyl)acetamide

2-(4-nitroimidazol-1-yl)-N-(phenylcarbamoyl)acetamide (PubChem CID 24650223) has the molecular formula C12H11N5O4 and a molecular weight of 289.25 g/mol. Its IUPAC name is 2-(4-nitroimidazol-1-yl)-N-(phenylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-(4-nitroimidazol-1-yl)-N-(phenylcarbamoyl)acetamide
PubChem CID24650223
Molecular FormulaC12H11N5O4
Molecular Weight289.25 g/mol
Exact Mass289.08
IUPAC Name2-(4-nitroimidazol-1-yl)-N-(phenylcarbamoyl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])c1)NC(=O)Nc1ccccc1
InChIInChI=1S/C12H11N5O4/c18-11(7-16-6-10(13-8-16)17(20)21)15-12(19)14-9-4-2-1-3-5-9/h1-6,8H,7H2,(H2,14,15,18,19)
InChIKeyVMRWYQZZFPPAMD-UHFFFAOYSA-N
XLogP1.14
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 51.14
H-Bond Donors ≤ 52
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

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CID 5486547
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CID 539703
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CID 707134
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CID 3107634
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CID 707079
CID 707079
CID 777205
CID 777205
CID 780277
CID 780277
CID 1051624
CID 1051624
CID 1080259
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CID 1099820
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CID 1099824
CID 1099824

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitroimidazol-1-yl)-N-(phenylcarbamoyl)acetamide?
The IUPAC name of 2-(4-nitroimidazol-1-yl)-N-(phenylcarbamoyl)acetamide (CID 24650223) is 2-(4-nitroimidazol-1-yl)-N-(phenylcarbamoyl)acetamide.
What is the SMILES notation for 2-(4-nitroimidazol-1-yl)-N-(phenylcarbamoyl)acetamide?
The canonical SMILES for 2-(4-nitroimidazol-1-yl)-N-(phenylcarbamoyl)acetamide is O=C(Cn1cnc([N+](=O)[O-])c1)NC(=O)Nc1ccccc1.
What is the InChIKey of 2-(4-nitroimidazol-1-yl)-N-(phenylcarbamoyl)acetamide?
The InChIKey is VMRWYQZZFPPAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O4/c18-11(7-16-6-10(13-8-16)17(20)21)15-12(19)14-9-4-2-1-3-5-9/h1-6,8H,7H2,(H2,14,15,18,19).
What are the key properties of 2-(4-nitroimidazol-1-yl)-N-(phenylcarbamoyl)acetamide?
2-(4-nitroimidazol-1-yl)-N-(phenylcarbamoyl)acetamide has a molecular weight of 289.25 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitroimidazol-1-yl)-N-(phenylcarbamoyl)acetamide is sourced from PubChem (CID 24650223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).