methyl 5-methyl-2-(2-nitrophenyl)triazole-4-carboxylate

C11H10N4O4 — CID 155933269

IUPACmethyl 5-methyl-2-(2-nitrophenyl)triazole-4-carboxylate
SMILESCOC(=O)c1nn(-c2ccccc2[N+](=O)[O-])nc1C
InChIInChI=1S/C11H10N4O4/c1-7-10(11(16)19-2)13-14(12-7)8-5-3-4-6-9(8)15(17)18/h3-6H,1-2H3
InChIKeyHNIMTSYCUPWOOD-UHFFFAOYSA-N
MW262.23 g/mol
LogP1.27
Rot. Bonds3

About methyl 5-methyl-2-(2-nitrophenyl)triazole-4-carboxylate

methyl 5-methyl-2-(2-nitrophenyl)triazole-4-carboxylate (PubChem CID 155933269) has the molecular formula C11H10N4O4 and a molecular weight of 262.23 g/mol. Its IUPAC name is methyl 5-methyl-2-(2-nitrophenyl)triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-2-(2-nitrophenyl)triazole-4-carboxylate
PubChem CID155933269
Molecular FormulaC11H10N4O4
Molecular Weight262.23 g/mol
Exact Mass262.07
IUPAC Namemethyl 5-methyl-2-(2-nitrophenyl)triazole-4-carboxylate
SMILESCOC(=O)c1nn(-c2ccccc2[N+](=O)[O-])nc1C
InChIInChI=1S/C11H10N4O4/c1-7-10(11(16)19-2)13-14(12-7)8-5-3-4-6-9(8)15(17)18/h3-6H,1-2H3
InChIKeyHNIMTSYCUPWOOD-UHFFFAOYSA-N
XLogP1.27
TPSA100.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 51.27
H-Bond Donors ≤ 50
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 5-amino-1-(2-methyl-3-nitrophenyl)imidazole-4-carboxylate
CID 107810117
ditert-butyl 1-(2-nitrophenyl)imidazole-4,5-dicarboxylate
CID 102068062
fluoromethane;methyl 2-nitrobenzoate;1,1,1-trifluoroethane
CID 159234474
ethyl 4,5-dimethyl-2-(2-nitrophenyl)pyrazole-3-carboxylate
CID 70085916
methyl 1-methyl-4-[(2-nitrobenzoyl)amino]pyrazole-3-carboxylate
CID 19341428
methyl 2-(2-nitrobenzoyl)benzoate
CID 174908464
N-[1-(2-nitrophenyl)pyrazol-3-yl]acetamide
CID 14615576
methyl 2-(3,4-dichlorophenyl)-5-methyltriazole-4-carboxylate
CID 95909870
methyl 2-(4-nitrotriazol-2-yl)benzoate
CID 175107569
methyl 4-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzoate
CID 27824973
N-[3,5-dimethyl-1-(2-nitrophenyl)pyrazol-4-yl]-2-hydroxyacetamide
CID 142318440
methyl 1-tert-butyl-4-nitropyrazole-3-carboxylate
CID 122515356

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-2-(2-nitrophenyl)triazole-4-carboxylate?
The IUPAC name of methyl 5-methyl-2-(2-nitrophenyl)triazole-4-carboxylate (CID 155933269) is methyl 5-methyl-2-(2-nitrophenyl)triazole-4-carboxylate.
What is the SMILES notation for methyl 5-methyl-2-(2-nitrophenyl)triazole-4-carboxylate?
The canonical SMILES for methyl 5-methyl-2-(2-nitrophenyl)triazole-4-carboxylate is COC(=O)c1nn(-c2ccccc2[N+](=O)[O-])nc1C.
What is the InChIKey of methyl 5-methyl-2-(2-nitrophenyl)triazole-4-carboxylate?
The InChIKey is HNIMTSYCUPWOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O4/c1-7-10(11(16)19-2)13-14(12-7)8-5-3-4-6-9(8)15(17)18/h3-6H,1-2H3.
What are the key properties of methyl 5-methyl-2-(2-nitrophenyl)triazole-4-carboxylate?
methyl 5-methyl-2-(2-nitrophenyl)triazole-4-carboxylate has a molecular weight of 262.23 g/mol, XLogP of 1.27, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-2-(2-nitrophenyl)triazole-4-carboxylate is sourced from PubChem (CID 155933269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).