2-(N-(2-amino-5-cyanobenzoyl)anilino)acetic acid

C16H13N3O3 — CID 22382647

IUPAC2-(N-(2-amino-5-cyanobenzoyl)anilino)acetic acid
SMILESN#Cc1ccc(N)c(C(=O)N(CC(=O)O)c2ccccc2)c1
InChIInChI=1S/C16H13N3O3/c17-9-11-6-7-14(18)13(8-11)16(22)19(10-15(20)21)12-4-2-1-3-5-12/h1-8H,10,18H2,(H,20,21)
InChIKeyLCRYWHBXYRQHRR-UHFFFAOYSA-N
MW295.30 g/mol
LogP1.87
Rot. Bonds4

About 2-(N-(2-amino-5-cyanobenzoyl)anilino)acetic acid

2-(N-(2-amino-5-cyanobenzoyl)anilino)acetic acid (PubChem CID 22382647) has the molecular formula C16H13N3O3 and a molecular weight of 295.30 g/mol. Its IUPAC name is 2-(N-(2-amino-5-cyanobenzoyl)anilino)acetic acid.

Molecular Properties

Compound Name2-(N-(2-amino-5-cyanobenzoyl)anilino)acetic acid
PubChem CID22382647
Molecular FormulaC16H13N3O3
Molecular Weight295.30 g/mol
Exact Mass295.10
IUPAC Name2-(N-(2-amino-5-cyanobenzoyl)anilino)acetic acid
SMILESN#Cc1ccc(N)c(C(=O)N(CC(=O)O)c2ccccc2)c1
InChIInChI=1S/C16H13N3O3/c17-9-11-6-7-14(18)13(8-11)16(22)19(10-15(20)21)12-4-2-1-3-5-12/h1-8H,10,18H2,(H,20,21)
InChIKeyLCRYWHBXYRQHRR-UHFFFAOYSA-N
XLogP1.87
TPSA107.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(N-(2-amino-5-cyanobenzoyl)anilino)acetic acid?
The IUPAC name of 2-(N-(2-amino-5-cyanobenzoyl)anilino)acetic acid (CID 22382647) is 2-(N-(2-amino-5-cyanobenzoyl)anilino)acetic acid.
What is the SMILES notation for 2-(N-(2-amino-5-cyanobenzoyl)anilino)acetic acid?
The canonical SMILES for 2-(N-(2-amino-5-cyanobenzoyl)anilino)acetic acid is N#Cc1ccc(N)c(C(=O)N(CC(=O)O)c2ccccc2)c1.
What is the InChIKey of 2-(N-(2-amino-5-cyanobenzoyl)anilino)acetic acid?
The InChIKey is LCRYWHBXYRQHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3/c17-9-11-6-7-14(18)13(8-11)16(22)19(10-15(20)21)12-4-2-1-3-5-12/h1-8H,10,18H2,(H,20,21).
What are the key properties of 2-(N-(2-amino-5-cyanobenzoyl)anilino)acetic acid?
2-(N-(2-amino-5-cyanobenzoyl)anilino)acetic acid has a molecular weight of 295.30 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(2-amino-5-cyanobenzoyl)anilino)acetic acid is sourced from PubChem (CID 22382647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).