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

C16H14N2O6 — CID 91134712

IUPAC3,5-dihydroxy-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-8-carboxylic acid
SMILESO=C(O)C1CC2CC1c1c2c(O)n(-c2ccc([N+](=O)[O-])cc2)c1O
InChIInChI=1S/C16H14N2O6/c19-14-12-7-5-10(11(6-7)16(21)22)13(12)15(20)17(14)8-1-3-9(4-2-8)18(23)24/h1-4,7,10-11,19-20H,5-6H2,(H,21,22)
InChIKeyJEGIKYCEKWPHAZ-UHFFFAOYSA-N
MW330.30 g/mol
LogP2.47
Rot. Bonds3

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

3,5-dihydroxy-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-8-carboxylic acid (PubChem CID 91134712) has the molecular formula C16H14N2O6 and a molecular weight of 330.30 g/mol. Its IUPAC name is 3,5-dihydroxy-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-8-carboxylic acid.

Molecular Properties

Compound Name3,5-dihydroxy-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-8-carboxylic acid
PubChem CID91134712
Molecular FormulaC16H14N2O6
Molecular Weight330.30 g/mol
Exact Mass330.09
IUPAC Name3,5-dihydroxy-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-8-carboxylic acid
SMILESO=C(O)C1CC2CC1c1c2c(O)n(-c2ccc([N+](=O)[O-])cc2)c1O
InChIInChI=1S/C16H14N2O6/c19-14-12-7-5-10(11(6-7)16(21)22)13(12)15(20)17(14)8-1-3-9(4-2-8)18(23)24/h1-4,7,10-11,19-20H,5-6H2,(H,21,22)
InChIKeyJEGIKYCEKWPHAZ-UHFFFAOYSA-N
XLogP2.47
TPSA125.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 3,5-dihydroxy-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-8-carboxylic acid?
The IUPAC name of 3,5-dihydroxy-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-8-carboxylic acid (CID 91134712) is 3,5-dihydroxy-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-8-carboxylic acid.
What is the SMILES notation for 3,5-dihydroxy-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-8-carboxylic acid?
The canonical SMILES for 3,5-dihydroxy-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-8-carboxylic acid is O=C(O)C1CC2CC1c1c2c(O)n(-c2ccc([N+](=O)[O-])cc2)c1O.
What is the InChIKey of 3,5-dihydroxy-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-8-carboxylic acid?
The InChIKey is JEGIKYCEKWPHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O6/c19-14-12-7-5-10(11(6-7)16(21)22)13(12)15(20)17(14)8-1-3-9(4-2-8)18(23)24/h1-4,7,10-11,19-20H,5-6H2,(H,21,22).
What are the key properties of 3,5-dihydroxy-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-8-carboxylic acid?
3,5-dihydroxy-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-8-carboxylic acid has a molecular weight of 330.30 g/mol, XLogP of 2.47, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydroxy-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-8-carboxylic acid is sourced from PubChem (CID 91134712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).