2-(oxaloamino)-4-(pyridin-3-ylamino)benzoic acid

C14H11N3O5 — CID 70244357

IUPAC2-(oxaloamino)-4-(pyridin-3-ylamino)benzoic acid
SMILESO=C(O)C(=O)Nc1cc(Nc2cccnc2)ccc1C(=O)O
InChIInChI=1S/C14H11N3O5/c18-12(14(21)22)17-11-6-8(3-4-10(11)13(19)20)16-9-2-1-5-15-7-9/h1-7,16H,(H,17,18)(H,19,20)(H,21,22)
InChIKeyAQHYVALFGMEZGX-UHFFFAOYSA-N
MW301.26 g/mol
LogP1.55
Rot. Bonds4

About 2-(oxaloamino)-4-(pyridin-3-ylamino)benzoic acid

2-(oxaloamino)-4-(pyridin-3-ylamino)benzoic acid (PubChem CID 70244357) has the molecular formula C14H11N3O5 and a molecular weight of 301.26 g/mol. Its IUPAC name is 2-(oxaloamino)-4-(pyridin-3-ylamino)benzoic acid.

Molecular Properties

Compound Name2-(oxaloamino)-4-(pyridin-3-ylamino)benzoic acid
PubChem CID70244357
Molecular FormulaC14H11N3O5
Molecular Weight301.26 g/mol
Exact Mass301.07
IUPAC Name2-(oxaloamino)-4-(pyridin-3-ylamino)benzoic acid
SMILESO=C(O)C(=O)Nc1cc(Nc2cccnc2)ccc1C(=O)O
InChIInChI=1S/C14H11N3O5/c18-12(14(21)22)17-11-6-8(3-4-10(11)13(19)20)16-9-2-1-5-15-7-9/h1-7,16H,(H,17,18)(H,19,20)(H,21,22)
InChIKeyAQHYVALFGMEZGX-UHFFFAOYSA-N
XLogP1.55
TPSA128.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 2-(oxaloamino)-4-(pyridin-3-ylamino)benzoic acid?
The IUPAC name of 2-(oxaloamino)-4-(pyridin-3-ylamino)benzoic acid (CID 70244357) is 2-(oxaloamino)-4-(pyridin-3-ylamino)benzoic acid.
What is the SMILES notation for 2-(oxaloamino)-4-(pyridin-3-ylamino)benzoic acid?
The canonical SMILES for 2-(oxaloamino)-4-(pyridin-3-ylamino)benzoic acid is O=C(O)C(=O)Nc1cc(Nc2cccnc2)ccc1C(=O)O.
What is the InChIKey of 2-(oxaloamino)-4-(pyridin-3-ylamino)benzoic acid?
The InChIKey is AQHYVALFGMEZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O5/c18-12(14(21)22)17-11-6-8(3-4-10(11)13(19)20)16-9-2-1-5-15-7-9/h1-7,16H,(H,17,18)(H,19,20)(H,21,22).
What are the key properties of 2-(oxaloamino)-4-(pyridin-3-ylamino)benzoic acid?
2-(oxaloamino)-4-(pyridin-3-ylamino)benzoic acid has a molecular weight of 301.26 g/mol, XLogP of 1.55, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxaloamino)-4-(pyridin-3-ylamino)benzoic acid is sourced from PubChem (CID 70244357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).