methyl 3,5-dihydroxy-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-8-carboxylate

C17H16N2O6 — CID 90739519

IUPACmethyl 3,5-dihydroxy-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-8-carboxylate
SMILESCOC(=O)C1CC2CC1c1c2c(O)n(-c2ccc([N+](=O)[O-])cc2)c1O
InChIInChI=1S/C17H16N2O6/c1-25-17(22)12-7-8-6-11(12)14-13(8)15(20)18(16(14)21)9-2-4-10(5-3-9)19(23)24/h2-5,8,11-12,20-21H,6-7H2,1H3
InChIKeyNAROIZHPBPAPST-UHFFFAOYSA-N
MW344.32 g/mol
LogP2.56
Rot. Bonds3

About methyl 3,5-dihydroxy-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-8-carboxylate

methyl 3,5-dihydroxy-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-8-carboxylate (PubChem CID 90739519) has the molecular formula C17H16N2O6 and a molecular weight of 344.32 g/mol. Its IUPAC name is methyl 3,5-dihydroxy-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-8-carboxylate.

Molecular Properties

Compound Namemethyl 3,5-dihydroxy-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-8-carboxylate
PubChem CID90739519
Molecular FormulaC17H16N2O6
Molecular Weight344.32 g/mol
Exact Mass344.10
IUPAC Namemethyl 3,5-dihydroxy-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-8-carboxylate
SMILESCOC(=O)C1CC2CC1c1c2c(O)n(-c2ccc([N+](=O)[O-])cc2)c1O
InChIInChI=1S/C17H16N2O6/c1-25-17(22)12-7-8-6-11(12)14-13(8)15(20)18(16(14)21)9-2-4-10(5-3-9)19(23)24/h2-5,8,11-12,20-21H,6-7H2,1H3
InChIKeyNAROIZHPBPAPST-UHFFFAOYSA-N
XLogP2.56
TPSA114.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 52.56
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of methyl 3,5-dihydroxy-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-8-carboxylate?
The IUPAC name of methyl 3,5-dihydroxy-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-8-carboxylate (CID 90739519) is methyl 3,5-dihydroxy-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-8-carboxylate.
What is the SMILES notation for methyl 3,5-dihydroxy-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-8-carboxylate?
The canonical SMILES for methyl 3,5-dihydroxy-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-8-carboxylate is COC(=O)C1CC2CC1c1c2c(O)n(-c2ccc([N+](=O)[O-])cc2)c1O.
What is the InChIKey of methyl 3,5-dihydroxy-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-8-carboxylate?
The InChIKey is NAROIZHPBPAPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O6/c1-25-17(22)12-7-8-6-11(12)14-13(8)15(20)18(16(14)21)9-2-4-10(5-3-9)19(23)24/h2-5,8,11-12,20-21H,6-7H2,1H3.
What are the key properties of methyl 3,5-dihydroxy-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-8-carboxylate?
methyl 3,5-dihydroxy-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-8-carboxylate has a molecular weight of 344.32 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-dihydroxy-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-8-carboxylate is sourced from PubChem (CID 90739519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).