3-diazo-4-oxo-1,2-dihydronaphthalene-1-carboxylic acid

C11H8N2O3 — CID 139777317

IUPAC3-diazo-4-oxo-1,2-dihydronaphthalene-1-carboxylic acid
SMILES[N-]=[N+]=C1CC(C(=O)O)c2ccccc2C1=O
InChIInChI=1S/C11H8N2O3/c12-13-9-5-8(11(15)16)6-3-1-2-4-7(6)10(9)14/h1-4,8H,5H2,(H,15,16)
InChIKeyONXWUTDMNGNBNB-UHFFFAOYSA-N
MW216.20 g/mol
LogP1.11
Rot. Bonds1

About 3-diazo-4-oxo-1,2-dihydronaphthalene-1-carboxylic acid

3-diazo-4-oxo-1,2-dihydronaphthalene-1-carboxylic acid (PubChem CID 139777317) has the molecular formula C11H8N2O3 and a molecular weight of 216.20 g/mol. Its IUPAC name is 3-diazo-4-oxo-1,2-dihydronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name3-diazo-4-oxo-1,2-dihydronaphthalene-1-carboxylic acid
PubChem CID139777317
Molecular FormulaC11H8N2O3
Molecular Weight216.20 g/mol
Exact Mass216.05
IUPAC Name3-diazo-4-oxo-1,2-dihydronaphthalene-1-carboxylic acid
SMILES[N-]=[N+]=C1CC(C(=O)O)c2ccccc2C1=O
InChIInChI=1S/C11H8N2O3/c12-13-9-5-8(11(15)16)6-3-1-2-4-7(6)10(9)14/h1-4,8H,5H2,(H,15,16)
InChIKeyONXWUTDMNGNBNB-UHFFFAOYSA-N
XLogP1.11
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.20
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-diazo-4-oxo-1,2-dihydronaphthalene-1-carboxylic acid?
The IUPAC name of 3-diazo-4-oxo-1,2-dihydronaphthalene-1-carboxylic acid (CID 139777317) is 3-diazo-4-oxo-1,2-dihydronaphthalene-1-carboxylic acid.
What is the SMILES notation for 3-diazo-4-oxo-1,2-dihydronaphthalene-1-carboxylic acid?
The canonical SMILES for 3-diazo-4-oxo-1,2-dihydronaphthalene-1-carboxylic acid is [N-]=[N+]=C1CC(C(=O)O)c2ccccc2C1=O.
What is the InChIKey of 3-diazo-4-oxo-1,2-dihydronaphthalene-1-carboxylic acid?
The InChIKey is ONXWUTDMNGNBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O3/c12-13-9-5-8(11(15)16)6-3-1-2-4-7(6)10(9)14/h1-4,8H,5H2,(H,15,16).
What are the key properties of 3-diazo-4-oxo-1,2-dihydronaphthalene-1-carboxylic acid?
3-diazo-4-oxo-1,2-dihydronaphthalene-1-carboxylic acid has a molecular weight of 216.20 g/mol, XLogP of 1.11, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diazo-4-oxo-1,2-dihydronaphthalene-1-carboxylic acid is sourced from PubChem (CID 139777317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).