ethyl 5-methyl-1H-imidazole-4-carboxylate;5-methyl-1H-imidazole-4-carboxylic acid

C12H16N4O4 — CID 157269829

IUPACethyl 5-methyl-1H-imidazole-4-carboxylate;5-methyl-1H-imidazole-4-carboxylic acid
SMILESCCOC(=O)c1nc[nH]c1C.Cc1[nH]cnc1C(=O)O
InChIInChI=1S/C7H10N2O2.C5H6N2O2/c1-3-11-7(10)6-5(2)8-4-9-6;1-3-4(5(8)9)7-2-6-3/h4H,3H2,1-2H3,(H,8,9);2H,1H3,(H,6,7)(H,8,9)
InChIKeyAYKGDHCXKDLPFN-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.31
Rot. Bonds3

About ethyl 5-methyl-1H-imidazole-4-carboxylate;5-methyl-1H-imidazole-4-carboxylic acid

ethyl 5-methyl-1H-imidazole-4-carboxylate;5-methyl-1H-imidazole-4-carboxylic acid (PubChem CID 157269829) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is ethyl 5-methyl-1H-imidazole-4-carboxylate;5-methyl-1H-imidazole-4-carboxylic acid.

Molecular Properties

Compound Nameethyl 5-methyl-1H-imidazole-4-carboxylate;5-methyl-1H-imidazole-4-carboxylic acid
PubChem CID157269829
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Nameethyl 5-methyl-1H-imidazole-4-carboxylate;5-methyl-1H-imidazole-4-carboxylic acid
SMILESCCOC(=O)c1nc[nH]c1C.Cc1[nH]cnc1C(=O)O
InChIInChI=1S/C7H10N2O2.C5H6N2O2/c1-3-11-7(10)6-5(2)8-4-9-6;1-3-4(5(8)9)7-2-6-3/h4H,3H2,1-2H3,(H,8,9);2H,1H3,(H,6,7)(H,8,9)
InChIKeyAYKGDHCXKDLPFN-UHFFFAOYSA-N
XLogP1.31
TPSA120.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

butyl 5-methyl-1H-imidazole-4-carboxylate
CID 21401480
ethyl 5-fluoro-1H-imidazole-4-carboxylate
CID 158522577
methyl 5-methyl-1H-imidazole-4-carboxylate
CID 587740
ethyl 5-tert-butyl-1H-imidazole-4-carboxylate
CID 21031490
5-ethoxycarbonyl-2H-triazole-4-carboxylic acid
CID 12998518
ethyl 2-methyl-6-oxo-1H-pyrazine-3-carboxylate
CID 130116351
ethyl 4-benzoyl-1H-imidazole-5-carboxylate
CID 966467
ethyl 5-(cycloheptylmethyl)-1H-imidazole-4-carboxylate
CID 54360930
1-(5-methyl-1H-imidazol-4-yl)propane-1-thione
CID 54568061
1-(5-methyl-1H-imidazole-4-carbonyl)piperidine-4-carboxamide
CID 110683912
5-(ethylsulfonylmethyl)-1H-imidazole-4-carboxylic acid
CID 117214135
ethyl 4-[(4-methylphenyl)carbamoyl]-1H-imidazole-5-carboxylate
CID 847566

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-1H-imidazole-4-carboxylate;5-methyl-1H-imidazole-4-carboxylic acid?
The IUPAC name of ethyl 5-methyl-1H-imidazole-4-carboxylate;5-methyl-1H-imidazole-4-carboxylic acid (CID 157269829) is ethyl 5-methyl-1H-imidazole-4-carboxylate;5-methyl-1H-imidazole-4-carboxylic acid.
What is the SMILES notation for ethyl 5-methyl-1H-imidazole-4-carboxylate;5-methyl-1H-imidazole-4-carboxylic acid?
The canonical SMILES for ethyl 5-methyl-1H-imidazole-4-carboxylate;5-methyl-1H-imidazole-4-carboxylic acid is CCOC(=O)c1nc[nH]c1C.Cc1[nH]cnc1C(=O)O.
What is the InChIKey of ethyl 5-methyl-1H-imidazole-4-carboxylate;5-methyl-1H-imidazole-4-carboxylic acid?
The InChIKey is AYKGDHCXKDLPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2.C5H6N2O2/c1-3-11-7(10)6-5(2)8-4-9-6;1-3-4(5(8)9)7-2-6-3/h4H,3H2,1-2H3,(H,8,9);2H,1H3,(H,6,7)(H,8,9).
What are the key properties of ethyl 5-methyl-1H-imidazole-4-carboxylate;5-methyl-1H-imidazole-4-carboxylic acid?
ethyl 5-methyl-1H-imidazole-4-carboxylate;5-methyl-1H-imidazole-4-carboxylic acid has a molecular weight of 280.28 g/mol, XLogP of 1.31, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-1H-imidazole-4-carboxylate;5-methyl-1H-imidazole-4-carboxylic acid is sourced from PubChem (CID 157269829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).