cyclohex-3-en-1-ylmethyl 5-methyl-1-(3-nitrophenyl)triazole-4-carboxylate

C17H18N4O4 — CID 78859280

IUPACcyclohex-3-en-1-ylmethyl 5-methyl-1-(3-nitrophenyl)triazole-4-carboxylate
SMILESCc1c(C(=O)OCC2CC=CCC2)nnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H18N4O4/c1-12-16(17(22)25-11-13-6-3-2-4-7-13)18-19-20(12)14-8-5-9-15(10-14)21(23)24/h2-3,5,8-10,13H,4,6-7,11H2,1H3
InChIKeyMGJKGGVLMMTAIK-UHFFFAOYSA-N
MW342.36 g/mol
LogP3.00
Rot. Bonds5

About cyclohex-3-en-1-ylmethyl 5-methyl-1-(3-nitrophenyl)triazole-4-carboxylate

cyclohex-3-en-1-ylmethyl 5-methyl-1-(3-nitrophenyl)triazole-4-carboxylate (PubChem CID 78859280) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is cyclohex-3-en-1-ylmethyl 5-methyl-1-(3-nitrophenyl)triazole-4-carboxylate.

Molecular Properties

Compound Namecyclohex-3-en-1-ylmethyl 5-methyl-1-(3-nitrophenyl)triazole-4-carboxylate
PubChem CID78859280
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC Namecyclohex-3-en-1-ylmethyl 5-methyl-1-(3-nitrophenyl)triazole-4-carboxylate
SMILESCc1c(C(=O)OCC2CC=CCC2)nnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H18N4O4/c1-12-16(17(22)25-11-13-6-3-2-4-7-13)18-19-20(12)14-8-5-9-15(10-14)21(23)24/h2-3,5,8-10,13H,4,6-7,11H2,1H3
InChIKeyMGJKGGVLMMTAIK-UHFFFAOYSA-N
XLogP3.00
TPSA100.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 cyclohex-3-en-1-ylmethyl 5-methyl-1-(3-nitrophenyl)triazole-4-carboxylate?
The IUPAC name of cyclohex-3-en-1-ylmethyl 5-methyl-1-(3-nitrophenyl)triazole-4-carboxylate (CID 78859280) is cyclohex-3-en-1-ylmethyl 5-methyl-1-(3-nitrophenyl)triazole-4-carboxylate.
What is the SMILES notation for cyclohex-3-en-1-ylmethyl 5-methyl-1-(3-nitrophenyl)triazole-4-carboxylate?
The canonical SMILES for cyclohex-3-en-1-ylmethyl 5-methyl-1-(3-nitrophenyl)triazole-4-carboxylate is Cc1c(C(=O)OCC2CC=CCC2)nnn1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of cyclohex-3-en-1-ylmethyl 5-methyl-1-(3-nitrophenyl)triazole-4-carboxylate?
The InChIKey is MGJKGGVLMMTAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4/c1-12-16(17(22)25-11-13-6-3-2-4-7-13)18-19-20(12)14-8-5-9-15(10-14)21(23)24/h2-3,5,8-10,13H,4,6-7,11H2,1H3.
What are the key properties of cyclohex-3-en-1-ylmethyl 5-methyl-1-(3-nitrophenyl)triazole-4-carboxylate?
cyclohex-3-en-1-ylmethyl 5-methyl-1-(3-nitrophenyl)triazole-4-carboxylate has a molecular weight of 342.36 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohex-3-en-1-ylmethyl 5-methyl-1-(3-nitrophenyl)triazole-4-carboxylate is sourced from PubChem (CID 78859280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).