3-[(4-cyanophenoxy)carbonylamino]-2-hydroxybenzoic acid

C15H10N2O5 — CID 19000900

IUPAC3-[(4-cyanophenoxy)carbonylamino]-2-hydroxybenzoic acid
SMILESN#Cc1ccc(OC(=O)Nc2cccc(C(=O)O)c2O)cc1
InChIInChI=1S/C15H10N2O5/c16-8-9-4-6-10(7-5-9)22-15(21)17-12-3-1-2-11(13(12)18)14(19)20/h1-7,18H,(H,17,21)(H,19,20)
InChIKeyQQAQEKHNFYIOCS-UHFFFAOYSA-N
MW298.25 g/mol
LogP2.57
Rot. Bonds3

About 3-[(4-cyanophenoxy)carbonylamino]-2-hydroxybenzoic acid

3-[(4-cyanophenoxy)carbonylamino]-2-hydroxybenzoic acid (PubChem CID 19000900) has the molecular formula C15H10N2O5 and a molecular weight of 298.25 g/mol. Its IUPAC name is 3-[(4-cyanophenoxy)carbonylamino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[(4-cyanophenoxy)carbonylamino]-2-hydroxybenzoic acid
PubChem CID19000900
Molecular FormulaC15H10N2O5
Molecular Weight298.25 g/mol
Exact Mass298.06
IUPAC Name3-[(4-cyanophenoxy)carbonylamino]-2-hydroxybenzoic acid
SMILESN#Cc1ccc(OC(=O)Nc2cccc(C(=O)O)c2O)cc1
InChIInChI=1S/C15H10N2O5/c16-8-9-4-6-10(7-5-9)22-15(21)17-12-3-1-2-11(13(12)18)14(19)20/h1-7,18H,(H,17,21)(H,19,20)
InChIKeyQQAQEKHNFYIOCS-UHFFFAOYSA-N
XLogP2.57
TPSA119.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(4-cyanoanilino)benzoic acid
CID 113332473
phenyl N-(5-cyano-2-pyridinyl)carbamate
CID 57469773
2-[(4-cyanophenyl)carbamoylamino]benzoic acid
CID 16792146
3-(7-chloroheptoxycarbonylamino)-2-hydroxybenzoic acid
CID 19000977
2-hydroxy-3-[(3-methoxybenzoyl)amino]benzoic acid
CID 104832964
(4-cyanophenyl) 2-anilino-2-oxoacetate
CID 58981566
2-hydroxy-3-[(4-methylphenyl)methoxycarbonylamino]benzoic acid
CID 19000800
3-[[2-cyanoethyl(methyl)carbamoyl]amino]-2-hydroxybenzoic acid
CID 113458467
methyl 3-[(3-cyanobenzoyl)amino]-2-hydroxybenzoate
CID 108745882
3-(cyclopropanecarbonylamino)-2-hydroxybenzoic acid
CID 104832805
bis(4-cyanophenyl) 2-(N-phenylanilino)benzene-1,3-dicarboxylate
CID 177437442
5-[(2-carboxyphenyl)carbamoyloxy]-2-methoxybenzoic acid
CID 18974701

Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyanophenoxy)carbonylamino]-2-hydroxybenzoic acid?
The IUPAC name of 3-[(4-cyanophenoxy)carbonylamino]-2-hydroxybenzoic acid (CID 19000900) is 3-[(4-cyanophenoxy)carbonylamino]-2-hydroxybenzoic acid.
What is the SMILES notation for 3-[(4-cyanophenoxy)carbonylamino]-2-hydroxybenzoic acid?
The canonical SMILES for 3-[(4-cyanophenoxy)carbonylamino]-2-hydroxybenzoic acid is N#Cc1ccc(OC(=O)Nc2cccc(C(=O)O)c2O)cc1.
What is the InChIKey of 3-[(4-cyanophenoxy)carbonylamino]-2-hydroxybenzoic acid?
The InChIKey is QQAQEKHNFYIOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O5/c16-8-9-4-6-10(7-5-9)22-15(21)17-12-3-1-2-11(13(12)18)14(19)20/h1-7,18H,(H,17,21)(H,19,20).
What are the key properties of 3-[(4-cyanophenoxy)carbonylamino]-2-hydroxybenzoic acid?
3-[(4-cyanophenoxy)carbonylamino]-2-hydroxybenzoic acid has a molecular weight of 298.25 g/mol, XLogP of 2.57, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyanophenoxy)carbonylamino]-2-hydroxybenzoic acid is sourced from PubChem (CID 19000900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).