methyl 3,5-dinitro-4-(1,2,4-triazol-1-yl)benzoate

C10H7N5O6 — CID 3123599

IUPACmethyl 3,5-dinitro-4-(1,2,4-triazol-1-yl)benzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(-n2cncn2)c([N+](=O)[O-])c1
InChIInChI=1S/C10H7N5O6/c1-21-10(16)6-2-7(14(17)18)9(8(3-6)15(19)20)13-5-11-4-12-13/h2-5H,1H3
InChIKeyBXZRVQBJBXCXSK-UHFFFAOYSA-N
MW293.20 g/mol
LogP0.87
Rot. Bonds4

About methyl 3,5-dinitro-4-(1,2,4-triazol-1-yl)benzoate

methyl 3,5-dinitro-4-(1,2,4-triazol-1-yl)benzoate (PubChem CID 3123599) has the molecular formula C10H7N5O6 and a molecular weight of 293.20 g/mol. Its IUPAC name is methyl 3,5-dinitro-4-(1,2,4-triazol-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 3,5-dinitro-4-(1,2,4-triazol-1-yl)benzoate
PubChem CID3123599
Molecular FormulaC10H7N5O6
Molecular Weight293.20 g/mol
Exact Mass293.04
IUPAC Namemethyl 3,5-dinitro-4-(1,2,4-triazol-1-yl)benzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(-n2cncn2)c([N+](=O)[O-])c1
InChIInChI=1S/C10H7N5O6/c1-21-10(16)6-2-7(14(17)18)9(8(3-6)15(19)20)13-5-11-4-12-13/h2-5H,1H3
InChIKeyBXZRVQBJBXCXSK-UHFFFAOYSA-N
XLogP0.87
TPSA143.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.20
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of methyl 3,5-dinitro-4-(1,2,4-triazol-1-yl)benzoate?
The IUPAC name of methyl 3,5-dinitro-4-(1,2,4-triazol-1-yl)benzoate (CID 3123599) is methyl 3,5-dinitro-4-(1,2,4-triazol-1-yl)benzoate.
What is the SMILES notation for methyl 3,5-dinitro-4-(1,2,4-triazol-1-yl)benzoate?
The canonical SMILES for methyl 3,5-dinitro-4-(1,2,4-triazol-1-yl)benzoate is COC(=O)c1cc([N+](=O)[O-])c(-n2cncn2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 3,5-dinitro-4-(1,2,4-triazol-1-yl)benzoate?
The InChIKey is BXZRVQBJBXCXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N5O6/c1-21-10(16)6-2-7(14(17)18)9(8(3-6)15(19)20)13-5-11-4-12-13/h2-5H,1H3.
What are the key properties of methyl 3,5-dinitro-4-(1,2,4-triazol-1-yl)benzoate?
methyl 3,5-dinitro-4-(1,2,4-triazol-1-yl)benzoate has a molecular weight of 293.20 g/mol, XLogP of 0.87, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-dinitro-4-(1,2,4-triazol-1-yl)benzoate is sourced from PubChem (CID 3123599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).