methyl 2-(1-hydroxy-2-nitrosoethyl)-1-methylimidazole-4-carboxylate

C8H11N3O4 — CID 155048153

IUPACmethyl 2-(1-hydroxy-2-nitrosoethyl)-1-methylimidazole-4-carboxylate
SMILESCOC(=O)c1cn(C)c(C(O)CN=O)n1
InChIInChI=1S/C8H11N3O4/c1-11-4-5(8(13)15-2)10-7(11)6(12)3-9-14/h4,6,12H,3H2,1-2H3
InChIKeyPCFFICDPCWTBRR-UHFFFAOYSA-N
MW213.19 g/mol
LogP0.01
Rot. Bonds4

About methyl 2-(1-hydroxy-2-nitrosoethyl)-1-methylimidazole-4-carboxylate

methyl 2-(1-hydroxy-2-nitrosoethyl)-1-methylimidazole-4-carboxylate (PubChem CID 155048153) has the molecular formula C8H11N3O4 and a molecular weight of 213.19 g/mol. Its IUPAC name is methyl 2-(1-hydroxy-2-nitrosoethyl)-1-methylimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1-hydroxy-2-nitrosoethyl)-1-methylimidazole-4-carboxylate
PubChem CID155048153
Molecular FormulaC8H11N3O4
Molecular Weight213.19 g/mol
Exact Mass213.07
IUPAC Namemethyl 2-(1-hydroxy-2-nitrosoethyl)-1-methylimidazole-4-carboxylate
SMILESCOC(=O)c1cn(C)c(C(O)CN=O)n1
InChIInChI=1S/C8H11N3O4/c1-11-4-5(8(13)15-2)10-7(11)6(12)3-9-14/h4,6,12H,3H2,1-2H3
InChIKeyPCFFICDPCWTBRR-UHFFFAOYSA-N
XLogP0.01
TPSA93.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-cyano-1-methylimidazole-4-carboxylate
CID 117272797
methyl 1-methyl-2-nitroimidazole-4-carboxylate
CID 118703818
methyl 8-methyl-2,4-dioxopteridine-6-carboxylate
CID 110171852
methyl 2-bromo-1-propan-2-ylimidazole-4-carboxylate
CID 90303351
methyl 4-(3-azido-1,2-dihydroxypropyl)-1-methylimidazole-2-carboxylate
CID 170826400
3-(4-methoxycarbonyltriazol-1-yl)propanoic acid
CID 83831589
methyl 4-(1,2-dihydroxy-4-sulfanylbutyl)-1-methylimidazole-2-carboxylate
CID 171874471
ethyl 2-(aminomethyl)-1-methylimidazole-4-carboxylate
CID 117272800
methyl 1-(3-hydroxybutan-2-yl)triazole-4-carboxylate
CID 103108025
methyl 1-methyl-6-oxopyrimidine-4-carboxylate
CID 141087181
methyl 6-(4-methylpyrazol-1-yl)pyrazine-2-carboxylate
CID 66456461
methyl 2-(3-oxobutyl)triazole-4-carboxylate
CID 134498418

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-hydroxy-2-nitrosoethyl)-1-methylimidazole-4-carboxylate?
The IUPAC name of methyl 2-(1-hydroxy-2-nitrosoethyl)-1-methylimidazole-4-carboxylate (CID 155048153) is methyl 2-(1-hydroxy-2-nitrosoethyl)-1-methylimidazole-4-carboxylate.
What is the SMILES notation for methyl 2-(1-hydroxy-2-nitrosoethyl)-1-methylimidazole-4-carboxylate?
The canonical SMILES for methyl 2-(1-hydroxy-2-nitrosoethyl)-1-methylimidazole-4-carboxylate is COC(=O)c1cn(C)c(C(O)CN=O)n1.
What is the InChIKey of methyl 2-(1-hydroxy-2-nitrosoethyl)-1-methylimidazole-4-carboxylate?
The InChIKey is PCFFICDPCWTBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O4/c1-11-4-5(8(13)15-2)10-7(11)6(12)3-9-14/h4,6,12H,3H2,1-2H3.
What are the key properties of methyl 2-(1-hydroxy-2-nitrosoethyl)-1-methylimidazole-4-carboxylate?
methyl 2-(1-hydroxy-2-nitrosoethyl)-1-methylimidazole-4-carboxylate has a molecular weight of 213.19 g/mol, XLogP of 0.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-hydroxy-2-nitrosoethyl)-1-methylimidazole-4-carboxylate is sourced from PubChem (CID 155048153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).