methyl 3-methyl-8-(2-nitrophenyl)-4-(trifluoromethyl)-3-azabicyclo[4.2.0]octa-1(8),5-diene-4-carboxylate

C17H15F3N2O4 — CID 54768553

IUPACmethyl 3-methyl-8-(2-nitrophenyl)-4-(trifluoromethyl)-3-azabicyclo[4.2.0]octa-1(8),5-diene-4-carboxylate
SMILESCOC(=O)C1(C(F)(F)F)C=C2CC(c3ccccc3[N+](=O)[O-])=C2CN1C
InChIInChI=1S/C17H15F3N2O4/c1-21-9-13-10(8-16(21,15(23)26-2)17(18,19)20)7-12(13)11-5-3-4-6-14(11)22(24)25/h3-6,8H,7,9H2,1-2H3
InChIKeyPHIGJINFQBOHBS-UHFFFAOYSA-N
MW368.31 g/mol
LogP3.10
Rot. Bonds3

About methyl 3-methyl-8-(2-nitrophenyl)-4-(trifluoromethyl)-3-azabicyclo[4.2.0]octa-1(8),5-diene-4-carboxylate

methyl 3-methyl-8-(2-nitrophenyl)-4-(trifluoromethyl)-3-azabicyclo[4.2.0]octa-1(8),5-diene-4-carboxylate (PubChem CID 54768553) has the molecular formula C17H15F3N2O4 and a molecular weight of 368.31 g/mol. Its IUPAC name is methyl 3-methyl-8-(2-nitrophenyl)-4-(trifluoromethyl)-3-azabicyclo[4.2.0]octa-1(8),5-diene-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-8-(2-nitrophenyl)-4-(trifluoromethyl)-3-azabicyclo[4.2.0]octa-1(8),5-diene-4-carboxylate
PubChem CID54768553
Molecular FormulaC17H15F3N2O4
Molecular Weight368.31 g/mol
Exact Mass368.10
IUPAC Namemethyl 3-methyl-8-(2-nitrophenyl)-4-(trifluoromethyl)-3-azabicyclo[4.2.0]octa-1(8),5-diene-4-carboxylate
SMILESCOC(=O)C1(C(F)(F)F)C=C2CC(c3ccccc3[N+](=O)[O-])=C2CN1C
InChIInChI=1S/C17H15F3N2O4/c1-21-9-13-10(8-16(21,15(23)26-2)17(18,19)20)7-12(13)11-5-3-4-6-14(11)22(24)25/h3-6,8H,7,9H2,1-2H3
InChIKeyPHIGJINFQBOHBS-UHFFFAOYSA-N
XLogP3.10
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.31
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methyl-8-(2-nitrophenyl)-4-(trifluoromethyl)-3-azabicyclo[4.2.0]octa-1(8),5-diene-4-carboxylate?
The IUPAC name of methyl 3-methyl-8-(2-nitrophenyl)-4-(trifluoromethyl)-3-azabicyclo[4.2.0]octa-1(8),5-diene-4-carboxylate (CID 54768553) is methyl 3-methyl-8-(2-nitrophenyl)-4-(trifluoromethyl)-3-azabicyclo[4.2.0]octa-1(8),5-diene-4-carboxylate.
What is the SMILES notation for methyl 3-methyl-8-(2-nitrophenyl)-4-(trifluoromethyl)-3-azabicyclo[4.2.0]octa-1(8),5-diene-4-carboxylate?
The canonical SMILES for methyl 3-methyl-8-(2-nitrophenyl)-4-(trifluoromethyl)-3-azabicyclo[4.2.0]octa-1(8),5-diene-4-carboxylate is COC(=O)C1(C(F)(F)F)C=C2CC(c3ccccc3[N+](=O)[O-])=C2CN1C.
What is the InChIKey of methyl 3-methyl-8-(2-nitrophenyl)-4-(trifluoromethyl)-3-azabicyclo[4.2.0]octa-1(8),5-diene-4-carboxylate?
The InChIKey is PHIGJINFQBOHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O4/c1-21-9-13-10(8-16(21,15(23)26-2)17(18,19)20)7-12(13)11-5-3-4-6-14(11)22(24)25/h3-6,8H,7,9H2,1-2H3.
What are the key properties of methyl 3-methyl-8-(2-nitrophenyl)-4-(trifluoromethyl)-3-azabicyclo[4.2.0]octa-1(8),5-diene-4-carboxylate?
methyl 3-methyl-8-(2-nitrophenyl)-4-(trifluoromethyl)-3-azabicyclo[4.2.0]octa-1(8),5-diene-4-carboxylate has a molecular weight of 368.31 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-8-(2-nitrophenyl)-4-(trifluoromethyl)-3-azabicyclo[4.2.0]octa-1(8),5-diene-4-carboxylate is sourced from PubChem (CID 54768553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).