(5-carbamoyl-1H-imidazol-4-yl) 4-nitrobenzoate

C11H8N4O5 — CID 12790395

IUPAC(5-carbamoyl-1H-imidazol-4-yl) 4-nitrobenzoate
SMILESNC(=O)c1[nH]cnc1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H8N4O5/c12-9(16)8-10(14-5-13-8)20-11(17)6-1-3-7(4-2-6)15(18)19/h1-5H,(H2,12,16)(H,13,14)
InChIKeyPHYHISWSDCSABQ-UHFFFAOYSA-N
MW276.21 g/mol
LogP0.64
Rot. Bonds4

About (5-carbamoyl-1H-imidazol-4-yl) 4-nitrobenzoate

(5-carbamoyl-1H-imidazol-4-yl) 4-nitrobenzoate (PubChem CID 12790395) has the molecular formula C11H8N4O5 and a molecular weight of 276.21 g/mol. Its IUPAC name is (5-carbamoyl-1H-imidazol-4-yl) 4-nitrobenzoate.

Molecular Properties

Compound Name(5-carbamoyl-1H-imidazol-4-yl) 4-nitrobenzoate
PubChem CID12790395
Molecular FormulaC11H8N4O5
Molecular Weight276.21 g/mol
Exact Mass276.05
IUPAC Name(5-carbamoyl-1H-imidazol-4-yl) 4-nitrobenzoate
SMILESNC(=O)c1[nH]cnc1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H8N4O5/c12-9(16)8-10(14-5-13-8)20-11(17)6-1-3-7(4-2-6)15(18)19/h1-5H,(H2,12,16)(H,13,14)
InChIKeyPHYHISWSDCSABQ-UHFFFAOYSA-N
XLogP0.64
TPSA141.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 50.64
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

(5-carbamoyl-1H-imidazol-4-yl) 5-methylthiophene-2-carboxylate
CID 20550053
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[3,6,7,10,11-pentakis[(4-nitrobenzoyl)oxy]triphenylen-2-yl] 4-nitrobenzoate
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(4-nitrophenyl) 4-ethoxycarbonyloxybenzoate
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(4-benzoylphenyl) 4-nitrobenzoate
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Frequently Asked Questions

What is the IUPAC name of (5-carbamoyl-1H-imidazol-4-yl) 4-nitrobenzoate?
The IUPAC name of (5-carbamoyl-1H-imidazol-4-yl) 4-nitrobenzoate (CID 12790395) is (5-carbamoyl-1H-imidazol-4-yl) 4-nitrobenzoate.
What is the SMILES notation for (5-carbamoyl-1H-imidazol-4-yl) 4-nitrobenzoate?
The canonical SMILES for (5-carbamoyl-1H-imidazol-4-yl) 4-nitrobenzoate is NC(=O)c1[nH]cnc1OC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (5-carbamoyl-1H-imidazol-4-yl) 4-nitrobenzoate?
The InChIKey is PHYHISWSDCSABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O5/c12-9(16)8-10(14-5-13-8)20-11(17)6-1-3-7(4-2-6)15(18)19/h1-5H,(H2,12,16)(H,13,14).
What are the key properties of (5-carbamoyl-1H-imidazol-4-yl) 4-nitrobenzoate?
(5-carbamoyl-1H-imidazol-4-yl) 4-nitrobenzoate has a molecular weight of 276.21 g/mol, XLogP of 0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-carbamoyl-1H-imidazol-4-yl) 4-nitrobenzoate is sourced from PubChem (CID 12790395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).