methyl 4-[(6-nitro-3-pyridinyl)carbamoyl]-1H-imidazole-5-carboxylate

C11H9N5O5 — CID 118419661

IUPACmethyl 4-[(6-nitro-3-pyridinyl)carbamoyl]-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1[nH]cnc1C(=O)Nc1ccc([N+](=O)[O-])nc1
InChIInChI=1S/C11H9N5O5/c1-21-11(18)9-8(13-5-14-9)10(17)15-6-2-3-7(12-4-6)16(19)20/h2-5H,1H3,(H,13,14)(H,15,17)
InChIKeyHSOVJSIJMVUPAO-UHFFFAOYSA-N
MW291.22 g/mol
LogP0.75
Rot. Bonds4

About methyl 4-[(6-nitro-3-pyridinyl)carbamoyl]-1H-imidazole-5-carboxylate

methyl 4-[(6-nitro-3-pyridinyl)carbamoyl]-1H-imidazole-5-carboxylate (PubChem CID 118419661) has the molecular formula C11H9N5O5 and a molecular weight of 291.22 g/mol. Its IUPAC name is methyl 4-[(6-nitro-3-pyridinyl)carbamoyl]-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(6-nitro-3-pyridinyl)carbamoyl]-1H-imidazole-5-carboxylate
PubChem CID118419661
Molecular FormulaC11H9N5O5
Molecular Weight291.22 g/mol
Exact Mass291.06
IUPAC Namemethyl 4-[(6-nitro-3-pyridinyl)carbamoyl]-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1[nH]cnc1C(=O)Nc1ccc([N+](=O)[O-])nc1
InChIInChI=1S/C11H9N5O5/c1-21-11(18)9-8(13-5-14-9)10(17)15-6-2-3-7(12-4-6)16(19)20/h2-5H,1H3,(H,13,14)(H,15,17)
InChIKeyHSOVJSIJMVUPAO-UHFFFAOYSA-N
XLogP0.75
TPSA140.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.22
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

methyl 4-[(4-aminophenyl)carbamoyl]-1H-imidazole-5-carboxylate
CID 118419349
5-N-methyl-4-N-(4-nitrophenyl)-1H-imidazole-4,5-dicarboxamide
CID 4736407
3,4,5-trimethoxy-N-(6-nitro-3-pyridinyl)benzamide
CID 51045015
ethyl 4-[(4-methylphenyl)carbamoyl]-1H-imidazole-5-carboxylate
CID 847566
N-(4-methylphenyl)-5-nitro-1H-imidazole-4-carboxamide
CID 135513600
N-(3-methoxypropyl)-6-nitropyridin-3-amine
CID 60631644
4-N-(4-methylphenyl)-5-N-(2-nitrophenyl)-1H-imidazole-4,5-dicarboxamide
CID 4736421
methyl 4-[[4-[(2-chloro-4-fluorobenzoyl)amino]-3-methoxyphenyl]carbamoyl]-1H-imidazole-5-carboxylate
CID 118418950
phenyl N-(6-nitro-3-pyridinyl)carbamate
CID 141417930
4-N,5-N-bis(4-ethoxyphenyl)-1H-imidazole-4,5-dicarboxamide
CID 22331411
4-N-[4-[(4-methoxybenzoyl)amino]phenyl]-5-N-methyl-1H-imidazole-4,5-dicarboxamide
CID 118424134
3-methoxy-2-[(6-nitro-3-pyridinyl)amino]propanoic acid
CID 81078858

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(6-nitro-3-pyridinyl)carbamoyl]-1H-imidazole-5-carboxylate?
The IUPAC name of methyl 4-[(6-nitro-3-pyridinyl)carbamoyl]-1H-imidazole-5-carboxylate (CID 118419661) is methyl 4-[(6-nitro-3-pyridinyl)carbamoyl]-1H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 4-[(6-nitro-3-pyridinyl)carbamoyl]-1H-imidazole-5-carboxylate?
The canonical SMILES for methyl 4-[(6-nitro-3-pyridinyl)carbamoyl]-1H-imidazole-5-carboxylate is COC(=O)c1[nH]cnc1C(=O)Nc1ccc([N+](=O)[O-])nc1.
What is the InChIKey of methyl 4-[(6-nitro-3-pyridinyl)carbamoyl]-1H-imidazole-5-carboxylate?
The InChIKey is HSOVJSIJMVUPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5O5/c1-21-11(18)9-8(13-5-14-9)10(17)15-6-2-3-7(12-4-6)16(19)20/h2-5H,1H3,(H,13,14)(H,15,17).
What are the key properties of methyl 4-[(6-nitro-3-pyridinyl)carbamoyl]-1H-imidazole-5-carboxylate?
methyl 4-[(6-nitro-3-pyridinyl)carbamoyl]-1H-imidazole-5-carboxylate has a molecular weight of 291.22 g/mol, XLogP of 0.75, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(6-nitro-3-pyridinyl)carbamoyl]-1H-imidazole-5-carboxylate is sourced from PubChem (CID 118419661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).