2-hydroxy-5-(pyridin-4-ylmethylcarbamoylamino)benzoic acid

C14H13N3O4 — CID 61200541

IUPAC2-hydroxy-5-(pyridin-4-ylmethylcarbamoylamino)benzoic acid
SMILESO=C(NCc1ccncc1)Nc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C14H13N3O4/c18-12-2-1-10(7-11(12)13(19)20)17-14(21)16-8-9-3-5-15-6-4-9/h1-7,18H,8H2,(H,19,20)(H2,16,17,21)
InChIKeyOQEXBSTUROTLCB-UHFFFAOYSA-N
MW287.28 g/mol
LogP1.81
Rot. Bonds4

About 2-hydroxy-5-(pyridin-4-ylmethylcarbamoylamino)benzoic acid

2-hydroxy-5-(pyridin-4-ylmethylcarbamoylamino)benzoic acid (PubChem CID 61200541) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is 2-hydroxy-5-(pyridin-4-ylmethylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-(pyridin-4-ylmethylcarbamoylamino)benzoic acid
PubChem CID61200541
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC Name2-hydroxy-5-(pyridin-4-ylmethylcarbamoylamino)benzoic acid
SMILESO=C(NCc1ccncc1)Nc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C14H13N3O4/c18-12-2-1-10(7-11(12)13(19)20)17-14(21)16-8-9-3-5-15-6-4-9/h1-7,18H,8H2,(H,19,20)(H2,16,17,21)
InChIKeyOQEXBSTUROTLCB-UHFFFAOYSA-N
XLogP1.81
TPSA111.55 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-5-(pyridin-4-ylmethylcarbamoylamino)benzoic acid
CID 61196451
2-chloro-4-(pyridin-4-ylmethylcarbamoylamino)benzoic acid
CID 61398635
1-(pyridin-4-ylmethyl)-3-(4-sulfanylphenyl)urea
CID 135231096
2-hydroxy-5-(2-imidazol-1-ylethylcarbamoylamino)benzoic acid
CID 61461800
2-hydroxy-5-[(5-methyl-1,3-oxazol-2-yl)methylcarbamoylamino]benzoic acid
CID 106374468
1-[6-(methylamino)naphthalen-2-yl]-3-(pyridin-4-ylmethyl)urea
CID 21454522
2-hydroxy-5-[(1-methylcyclopentyl)methylcarbamoylamino]benzoic acid
CID 63829460
1-(4-acetylphenyl)-3-(pyridin-4-ylmethyl)urea
CID 971154
N-phenyl-4-(pyridin-4-ylmethylcarbamoylamino)benzamide
CID 135223119
2-hydroxy-5-(2-methylsulfonylethylcarbamoylamino)benzoic acid
CID 61206291
CID 142402002
CID 142402002
1-[4-(methanesulfonamido)phenyl]-3-(pyridin-4-ylmethyl)urea
CID 108875244

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-(pyridin-4-ylmethylcarbamoylamino)benzoic acid?
The IUPAC name of 2-hydroxy-5-(pyridin-4-ylmethylcarbamoylamino)benzoic acid (CID 61200541) is 2-hydroxy-5-(pyridin-4-ylmethylcarbamoylamino)benzoic acid.
What is the SMILES notation for 2-hydroxy-5-(pyridin-4-ylmethylcarbamoylamino)benzoic acid?
The canonical SMILES for 2-hydroxy-5-(pyridin-4-ylmethylcarbamoylamino)benzoic acid is O=C(NCc1ccncc1)Nc1ccc(O)c(C(=O)O)c1.
What is the InChIKey of 2-hydroxy-5-(pyridin-4-ylmethylcarbamoylamino)benzoic acid?
The InChIKey is OQEXBSTUROTLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c18-12-2-1-10(7-11(12)13(19)20)17-14(21)16-8-9-3-5-15-6-4-9/h1-7,18H,8H2,(H,19,20)(H2,16,17,21).
What are the key properties of 2-hydroxy-5-(pyridin-4-ylmethylcarbamoylamino)benzoic acid?
2-hydroxy-5-(pyridin-4-ylmethylcarbamoylamino)benzoic acid has a molecular weight of 287.28 g/mol, XLogP of 1.81, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-(pyridin-4-ylmethylcarbamoylamino)benzoic acid is sourced from PubChem (CID 61200541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).