methyl 5-nitro-2-(1,2,4-triazol-1-yl)benzoate

C10H8N4O4 — CID 122619408

IUPACmethyl 5-nitro-2-(1,2,4-triazol-1-yl)benzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1-n1cncn1
InChIInChI=1S/C10H8N4O4/c1-18-10(15)8-4-7(14(16)17)2-3-9(8)13-6-11-5-12-13/h2-6H,1H3
InChIKeyUKQDCRDWBGOAMN-UHFFFAOYSA-N
MW248.20 g/mol
LogP0.96
Rot. Bonds3

About methyl 5-nitro-2-(1,2,4-triazol-1-yl)benzoate

methyl 5-nitro-2-(1,2,4-triazol-1-yl)benzoate (PubChem CID 122619408) has the molecular formula C10H8N4O4 and a molecular weight of 248.20 g/mol. Its IUPAC name is methyl 5-nitro-2-(1,2,4-triazol-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 5-nitro-2-(1,2,4-triazol-1-yl)benzoate
PubChem CID122619408
Molecular FormulaC10H8N4O4
Molecular Weight248.20 g/mol
Exact Mass248.05
IUPAC Namemethyl 5-nitro-2-(1,2,4-triazol-1-yl)benzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1-n1cncn1
InChIInChI=1S/C10H8N4O4/c1-18-10(15)8-4-7(14(16)17)2-3-9(8)13-6-11-5-12-13/h2-6H,1H3
InChIKeyUKQDCRDWBGOAMN-UHFFFAOYSA-N
XLogP0.96
TPSA100.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 50.96
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

5-nitro-2-(1,2,4-triazol-1-yl)benzoic acid
CID 16789625
methyl 5-nitro-2-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]benzoate
CID 167343145
2-methoxycarbonyl-5-nitrobenzoic acid
CID 13221841
methyl 2-(4-ethylpiperazin-1-yl)-5-nitrobenzoate
CID 3137785
2-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-nitrobenzamide
CID 47049155
methyl 1-(2-bromo-4-nitrophenyl)-4-oxopyridazine-3-carboxylate
CID 63980657
methyl 2-ethyl-5-nitrobenzoate
CID 54220219
1-(2-methoxycarbonyl-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690744
methyl 2-tert-butyl-5-nitrobenzoate
CID 20815738
methyl 5-nitro-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]benzoate
CID 36597297
5-nitro-2-(1,2,4-triazol-1-yl)pyridine-3-carboxamide
CID 55239598
methyl 2-[4-(2-methylpropyl)piperazin-1-yl]-5-nitrobenzoate
CID 174846296

Frequently Asked Questions

What is the IUPAC name of methyl 5-nitro-2-(1,2,4-triazol-1-yl)benzoate?
The IUPAC name of methyl 5-nitro-2-(1,2,4-triazol-1-yl)benzoate (CID 122619408) is methyl 5-nitro-2-(1,2,4-triazol-1-yl)benzoate.
What is the SMILES notation for methyl 5-nitro-2-(1,2,4-triazol-1-yl)benzoate?
The canonical SMILES for methyl 5-nitro-2-(1,2,4-triazol-1-yl)benzoate is COC(=O)c1cc([N+](=O)[O-])ccc1-n1cncn1.
What is the InChIKey of methyl 5-nitro-2-(1,2,4-triazol-1-yl)benzoate?
The InChIKey is UKQDCRDWBGOAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O4/c1-18-10(15)8-4-7(14(16)17)2-3-9(8)13-6-11-5-12-13/h2-6H,1H3.
What are the key properties of methyl 5-nitro-2-(1,2,4-triazol-1-yl)benzoate?
methyl 5-nitro-2-(1,2,4-triazol-1-yl)benzoate has a molecular weight of 248.20 g/mol, XLogP of 0.96, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-nitro-2-(1,2,4-triazol-1-yl)benzoate is sourced from PubChem (CID 122619408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).