3-(oxaloamino)naphthalene-2-carboxylic acid

C13H9NO5 — CID 1628

IUPAC3-(oxaloamino)naphthalene-2-carboxylic acid
SMILESO=C(O)C(=O)Nc1cc2ccccc2cc1C(=O)O
InChIInChI=1S/C13H9NO5/c15-11(13(18)19)14-10-6-8-4-2-1-3-7(8)5-9(10)12(16)17/h1-6H,(H,14,15)(H,16,17)(H,18,19)
InChIKeyDQBLKSRRWDWNKQ-UHFFFAOYSA-N
MW259.22 g/mol
LogP1.56
Rot. Bonds2

About 3-(oxaloamino)naphthalene-2-carboxylic acid

3-(oxaloamino)naphthalene-2-carboxylic acid (PubChem CID 1628) has the molecular formula C13H9NO5 and a molecular weight of 259.22 g/mol. Its IUPAC name is 3-(oxaloamino)naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name3-(oxaloamino)naphthalene-2-carboxylic acid
PubChem CID1628
Molecular FormulaC13H9NO5
Molecular Weight259.22 g/mol
Exact Mass259.05
IUPAC Name3-(oxaloamino)naphthalene-2-carboxylic acid
SMILESO=C(O)C(=O)Nc1cc2ccccc2cc1C(=O)O
InChIInChI=1S/C13H9NO5/c15-11(13(18)19)14-10-6-8-4-2-1-3-7(8)5-9(10)12(16)17/h1-6H,(H,14,15)(H,16,17)(H,18,19)
InChIKeyDQBLKSRRWDWNKQ-UHFFFAOYSA-N
XLogP1.56
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.22
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(oxaloamino)naphthalene-2-carboxylic acid?
The IUPAC name of 3-(oxaloamino)naphthalene-2-carboxylic acid (CID 1628) is 3-(oxaloamino)naphthalene-2-carboxylic acid.
What is the SMILES notation for 3-(oxaloamino)naphthalene-2-carboxylic acid?
The canonical SMILES for 3-(oxaloamino)naphthalene-2-carboxylic acid is O=C(O)C(=O)Nc1cc2ccccc2cc1C(=O)O.
What is the InChIKey of 3-(oxaloamino)naphthalene-2-carboxylic acid?
The InChIKey is DQBLKSRRWDWNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO5/c15-11(13(18)19)14-10-6-8-4-2-1-3-7(8)5-9(10)12(16)17/h1-6H,(H,14,15)(H,16,17)(H,18,19).
What are the key properties of 3-(oxaloamino)naphthalene-2-carboxylic acid?
3-(oxaloamino)naphthalene-2-carboxylic acid has a molecular weight of 259.22 g/mol, XLogP of 1.56, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxaloamino)naphthalene-2-carboxylic acid is sourced from PubChem (CID 1628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).