5-carbamoyl-1-[(4-nitrophenyl)methyl]-2H-imidazol-2-ylium-4-olate

C11H8N4O4 — CID 88715429

IUPAC5-carbamoyl-1-[(4-nitrophenyl)methyl]-2H-imidazol-2-ylium-4-olate
SMILESNC(=O)C1=C([O-])N=[C+]N1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H8N4O4/c12-10(16)9-11(17)13-6-14(9)5-7-1-3-8(4-2-7)15(18)19/h1-4H,5H2,(H2-,12,16,17)
InChIKeyVHVNGKFVNWEOOK-UHFFFAOYSA-N
MW260.21 g/mol
LogP-0.67
Rot. Bonds4

About 5-carbamoyl-1-[(4-nitrophenyl)methyl]-2H-imidazol-2-ylium-4-olate

5-carbamoyl-1-[(4-nitrophenyl)methyl]-2H-imidazol-2-ylium-4-olate (PubChem CID 88715429) has the molecular formula C11H8N4O4 and a molecular weight of 260.21 g/mol. Its IUPAC name is 5-carbamoyl-1-[(4-nitrophenyl)methyl]-2H-imidazol-2-ylium-4-olate.

Molecular Properties

Compound Name5-carbamoyl-1-[(4-nitrophenyl)methyl]-2H-imidazol-2-ylium-4-olate
PubChem CID88715429
Molecular FormulaC11H8N4O4
Molecular Weight260.21 g/mol
Exact Mass260.05
IUPAC Name5-carbamoyl-1-[(4-nitrophenyl)methyl]-2H-imidazol-2-ylium-4-olate
SMILESNC(=O)C1=C([O-])N=[C+]N1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H8N4O4/c12-10(16)9-11(17)13-6-14(9)5-7-1-3-8(4-2-7)15(18)19/h1-4H,5H2,(H2-,12,16,17)
InChIKeyVHVNGKFVNWEOOK-UHFFFAOYSA-N
XLogP-0.67
TPSA124.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.21
LogP ≤ 5-0.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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

5-nitro-1-[(4-nitrophenyl)methyl]-2-oxopyridine-3-carboxamide
CID 36991794
2-[(4-nitrophenyl)methyl]-3H-1,2,4-triazol-4-amine;hydrobromide
CID 174925660
2-hydroxy-4-methyl-1-[(4-nitrophenyl)methyl]-6-oxopyridine-3-carboxamide
CID 23338590
3,4,5-trimethyl-1-[(4-nitrophenyl)methyl]pyrazole
CID 174704282
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
[1-[(4-nitrophenyl)methyl]-5-propan-2-yltriazol-4-yl]methanol
CID 82204131
potassium 2-(4-nitrophenyl)acetate
CID 15261201
4-[(5-nitroindol-1-yl)methyl]benzamide
CID 70316559
2-[4-[(4-nitrophenyl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-3-yl]acetamide
CID 23459275
1-[1-[(4-nitrophenyl)methyl]triazol-4-yl]ethanamine
CID 114419595
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-nitrobenzamide
CID 17088718
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitrobenzamide
CID 19412026

Frequently Asked Questions

What is the IUPAC name of 5-carbamoyl-1-[(4-nitrophenyl)methyl]-2H-imidazol-2-ylium-4-olate?
The IUPAC name of 5-carbamoyl-1-[(4-nitrophenyl)methyl]-2H-imidazol-2-ylium-4-olate (CID 88715429) is 5-carbamoyl-1-[(4-nitrophenyl)methyl]-2H-imidazol-2-ylium-4-olate.
What is the SMILES notation for 5-carbamoyl-1-[(4-nitrophenyl)methyl]-2H-imidazol-2-ylium-4-olate?
The canonical SMILES for 5-carbamoyl-1-[(4-nitrophenyl)methyl]-2H-imidazol-2-ylium-4-olate is NC(=O)C1=C([O-])N=[C+]N1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-carbamoyl-1-[(4-nitrophenyl)methyl]-2H-imidazol-2-ylium-4-olate?
The InChIKey is VHVNGKFVNWEOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O4/c12-10(16)9-11(17)13-6-14(9)5-7-1-3-8(4-2-7)15(18)19/h1-4H,5H2,(H2-,12,16,17).
What are the key properties of 5-carbamoyl-1-[(4-nitrophenyl)methyl]-2H-imidazol-2-ylium-4-olate?
5-carbamoyl-1-[(4-nitrophenyl)methyl]-2H-imidazol-2-ylium-4-olate has a molecular weight of 260.21 g/mol, XLogP of -0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-carbamoyl-1-[(4-nitrophenyl)methyl]-2H-imidazol-2-ylium-4-olate is sourced from PubChem (CID 88715429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).