ethyl 1-[(4-nitrophenyl)methyl]imidazole-2-carboxylate

C13H13N3O4 — CID 172815172

IUPACethyl 1-[(4-nitrophenyl)methyl]imidazole-2-carboxylate
SMILESCCOC(=O)c1nccn1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H13N3O4/c1-2-20-13(17)12-14-7-8-15(12)9-10-3-5-11(6-4-10)16(18)19/h3-8H,2,9H2,1H3
InChIKeySSFZFZRPQJWEAJ-UHFFFAOYSA-N
MW275.26 g/mol
LogP2.02
Rot. Bonds5

About ethyl 1-[(4-nitrophenyl)methyl]imidazole-2-carboxylate

ethyl 1-[(4-nitrophenyl)methyl]imidazole-2-carboxylate (PubChem CID 172815172) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is ethyl 1-[(4-nitrophenyl)methyl]imidazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-nitrophenyl)methyl]imidazole-2-carboxylate
PubChem CID172815172
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Nameethyl 1-[(4-nitrophenyl)methyl]imidazole-2-carboxylate
SMILESCCOC(=O)c1nccn1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H13N3O4/c1-2-20-13(17)12-14-7-8-15(12)9-10-3-5-11(6-4-10)16(18)19/h3-8H,2,9H2,1H3
InChIKeySSFZFZRPQJWEAJ-UHFFFAOYSA-N
XLogP2.02
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 52.02
H-Bond Donors ≤ 50
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

1-[(4-nitrophenyl)methyl]-2-propan-2-ylimidazole
CID 17352713
ethyl 1-(4-nitrophenyl)-1,2,4-triazole-3-carboxylate
CID 134096704
ethyl 8-(4-nitrophenyl)imidazo[1,2-a]pyridine-7-carboxylate
CID 76849694
ethyl 4-[(3-methyl-5-nitro-2-oxo-1-pyridinyl)methyl]benzoate
CID 84570884
ethyl 1-[(1-benzylpiperidin-4-yl)methyl]imidazole-2-carboxylate
CID 56861647
2-(chloromethyl)-1-[2-(4-nitrophenyl)ethyl]imidazole
CID 62223074
6-O-ethyl 2-O-[(4-nitrophenyl)methyl] pyrazine-2,6-dicarboxylate
CID 150445810
1-[(4-methylphenyl)methyl]-2-[1-(5-nitrofuran-2-yl)ethenyl]imidazole
CID 20839430
ethyl 1-tert-butylimidazole-2-carboxylate
CID 132990489
ethyl 3-(4-nitrophenyl)-2-oxopropanoate
CID 15716402
diethyl imidazole-1,2-dicarboxylate
CID 23185165
ethyl 4-methoxy-1-(4-nitrophenyl)pyrazole-3-carboxylate
CID 60560429

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-nitrophenyl)methyl]imidazole-2-carboxylate?
The IUPAC name of ethyl 1-[(4-nitrophenyl)methyl]imidazole-2-carboxylate (CID 172815172) is ethyl 1-[(4-nitrophenyl)methyl]imidazole-2-carboxylate.
What is the SMILES notation for ethyl 1-[(4-nitrophenyl)methyl]imidazole-2-carboxylate?
The canonical SMILES for ethyl 1-[(4-nitrophenyl)methyl]imidazole-2-carboxylate is CCOC(=O)c1nccn1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 1-[(4-nitrophenyl)methyl]imidazole-2-carboxylate?
The InChIKey is SSFZFZRPQJWEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-2-20-13(17)12-14-7-8-15(12)9-10-3-5-11(6-4-10)16(18)19/h3-8H,2,9H2,1H3.
What are the key properties of ethyl 1-[(4-nitrophenyl)methyl]imidazole-2-carboxylate?
ethyl 1-[(4-nitrophenyl)methyl]imidazole-2-carboxylate has a molecular weight of 275.26 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-nitrophenyl)methyl]imidazole-2-carboxylate is sourced from PubChem (CID 172815172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).