methyl 4-(3-azido-1,2-dihydroxypropyl)-1-methylimidazole-2-carboxylate

C9H13N5O4 — CID 170826400

IUPACmethyl 4-(3-azido-1,2-dihydroxypropyl)-1-methylimidazole-2-carboxylate
SMILESCOC(=O)c1nc(C(O)C(O)CN=[N+]=[N-])cn1C
InChIInChI=1S/C9H13N5O4/c1-14-4-5(12-8(14)9(17)18-2)7(16)6(15)3-11-13-10/h4,6-7,15-16H,3H2,1-2H3
InChIKeyRNHUDVWDJMNCPK-UHFFFAOYSA-N
MW255.23 g/mol
LogP-0.09
Rot. Bonds5

About methyl 4-(3-azido-1,2-dihydroxypropyl)-1-methylimidazole-2-carboxylate

methyl 4-(3-azido-1,2-dihydroxypropyl)-1-methylimidazole-2-carboxylate (PubChem CID 170826400) has the molecular formula C9H13N5O4 and a molecular weight of 255.23 g/mol. Its IUPAC name is methyl 4-(3-azido-1,2-dihydroxypropyl)-1-methylimidazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-azido-1,2-dihydroxypropyl)-1-methylimidazole-2-carboxylate
PubChem CID170826400
Molecular FormulaC9H13N5O4
Molecular Weight255.23 g/mol
Exact Mass255.10
IUPAC Namemethyl 4-(3-azido-1,2-dihydroxypropyl)-1-methylimidazole-2-carboxylate
SMILESCOC(=O)c1nc(C(O)C(O)CN=[N+]=[N-])cn1C
InChIInChI=1S/C9H13N5O4/c1-14-4-5(12-8(14)9(17)18-2)7(16)6(15)3-11-13-10/h4,6-7,15-16H,3H2,1-2H3
InChIKeyRNHUDVWDJMNCPK-UHFFFAOYSA-N
XLogP-0.09
TPSA133.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-azido-1,2-dihydroxypropyl)-1-methylimidazole-2-carboxylate?
The IUPAC name of methyl 4-(3-azido-1,2-dihydroxypropyl)-1-methylimidazole-2-carboxylate (CID 170826400) is methyl 4-(3-azido-1,2-dihydroxypropyl)-1-methylimidazole-2-carboxylate.
What is the SMILES notation for methyl 4-(3-azido-1,2-dihydroxypropyl)-1-methylimidazole-2-carboxylate?
The canonical SMILES for methyl 4-(3-azido-1,2-dihydroxypropyl)-1-methylimidazole-2-carboxylate is COC(=O)c1nc(C(O)C(O)CN=[N+]=[N-])cn1C.
What is the InChIKey of methyl 4-(3-azido-1,2-dihydroxypropyl)-1-methylimidazole-2-carboxylate?
The InChIKey is RNHUDVWDJMNCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O4/c1-14-4-5(12-8(14)9(17)18-2)7(16)6(15)3-11-13-10/h4,6-7,15-16H,3H2,1-2H3.
What are the key properties of methyl 4-(3-azido-1,2-dihydroxypropyl)-1-methylimidazole-2-carboxylate?
methyl 4-(3-azido-1,2-dihydroxypropyl)-1-methylimidazole-2-carboxylate has a molecular weight of 255.23 g/mol, XLogP of -0.09, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-azido-1,2-dihydroxypropyl)-1-methylimidazole-2-carboxylate is sourced from PubChem (CID 170826400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).