methyl 2-(4-nitrotriazol-2-yl)benzoate

C10H8N4O4 — CID 175107569

IUPACmethyl 2-(4-nitrotriazol-2-yl)benzoate
SMILESCOC(=O)c1ccccc1-n1ncc([N+](=O)[O-])n1
InChIInChI=1S/C10H8N4O4/c1-18-10(15)7-4-2-3-5-8(7)13-11-6-9(12-13)14(16)17/h2-6H,1H3
InChIKeyNDMAEJPQZJXTAT-UHFFFAOYSA-N
MW248.20 g/mol
LogP0.96
Rot. Bonds3

About methyl 2-(4-nitrotriazol-2-yl)benzoate

methyl 2-(4-nitrotriazol-2-yl)benzoate (PubChem CID 175107569) has the molecular formula C10H8N4O4 and a molecular weight of 248.20 g/mol. Its IUPAC name is methyl 2-(4-nitrotriazol-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-(4-nitrotriazol-2-yl)benzoate
PubChem CID175107569
Molecular FormulaC10H8N4O4
Molecular Weight248.20 g/mol
Exact Mass248.05
IUPAC Namemethyl 2-(4-nitrotriazol-2-yl)benzoate
SMILESCOC(=O)c1ccccc1-n1ncc([N+](=O)[O-])n1
InChIInChI=1S/C10H8N4O4/c1-18-10(15)7-4-2-3-5-8(7)13-11-6-9(12-13)14(16)17/h2-6H,1H3
InChIKeyNDMAEJPQZJXTAT-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

2-(4-nitrotriazol-2-yl)benzamide
CID 175803473
methyl 2-[(3-nitropyrazol-1-yl)methyl]benzoate
CID 82969459
methyl 5-methyl-2-(2-nitrophenyl)triazole-4-carboxylate
CID 155933269
5-amino-1-(2-methoxycarbonylphenyl)pyrazole-4-carboxylic acid
CID 82365357
methyl 2-[2-(4-nitroimidazol-1-yl)ethyl]benzoate
CID 154753090
methyl 2-(4-aminopyrazol-1-yl)benzoate
CID 131512401
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
fluoromethane;methyl 2-nitrobenzoate;1,1,1-trifluoroethane
CID 159234474
1-(2-methoxycarbonylphenyl)pyrazole-4-carboxylic acid
CID 82365533
methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
CID 2853225
methyl 2-(2-nitrobenzoyl)benzoate
CID 174908464
methyl 2-[(E)-2-(4-nitrophenyl)ethenyl]benzoate
CID 6300586

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-nitrotriazol-2-yl)benzoate?
The IUPAC name of methyl 2-(4-nitrotriazol-2-yl)benzoate (CID 175107569) is methyl 2-(4-nitrotriazol-2-yl)benzoate.
What is the SMILES notation for methyl 2-(4-nitrotriazol-2-yl)benzoate?
The canonical SMILES for methyl 2-(4-nitrotriazol-2-yl)benzoate is COC(=O)c1ccccc1-n1ncc([N+](=O)[O-])n1.
What is the InChIKey of methyl 2-(4-nitrotriazol-2-yl)benzoate?
The InChIKey is NDMAEJPQZJXTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O4/c1-18-10(15)7-4-2-3-5-8(7)13-11-6-9(12-13)14(16)17/h2-6H,1H3.
What are the key properties of methyl 2-(4-nitrotriazol-2-yl)benzoate?
methyl 2-(4-nitrotriazol-2-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 2-(4-nitrotriazol-2-yl)benzoate is sourced from PubChem (CID 175107569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).