1-(3,4-dihydroxyphenyl)-2-(pyridin-2-ylamino)ethanone;hydrochloride

C13H13ClN2O3 — CID 54602396

IUPAC1-(3,4-dihydroxyphenyl)-2-(pyridin-2-ylamino)ethanone;hydrochloride
SMILESCl.O=C(CNc1ccccn1)c1ccc(O)c(O)c1
InChIInChI=1S/C13H12N2O3.ClH/c16-10-5-4-9(7-11(10)17)12(18)8-15-13-3-1-2-6-14-13;/h1-7,16-17H,8H2,(H,14,15);1H
InChIKeyXZGCIJSPPOOTFH-UHFFFAOYSA-N
MW280.71 g/mol
LogP2.21
Rot. Bonds4

About 1-(3,4-dihydroxyphenyl)-2-(pyridin-2-ylamino)ethanone;hydrochloride

1-(3,4-dihydroxyphenyl)-2-(pyridin-2-ylamino)ethanone;hydrochloride (PubChem CID 54602396) has the molecular formula C13H13ClN2O3 and a molecular weight of 280.71 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-(pyridin-2-ylamino)ethanone;hydrochloride.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-(pyridin-2-ylamino)ethanone;hydrochloride
PubChem CID54602396
Molecular FormulaC13H13ClN2O3
Molecular Weight280.71 g/mol
Exact Mass280.06
IUPAC Name1-(3,4-dihydroxyphenyl)-2-(pyridin-2-ylamino)ethanone;hydrochloride
SMILESCl.O=C(CNc1ccccn1)c1ccc(O)c(O)c1
InChIInChI=1S/C13H12N2O3.ClH/c16-10-5-4-9(7-11(10)17)12(18)8-15-13-3-1-2-6-14-13;/h1-7,16-17H,8H2,(H,14,15);1H
InChIKeyXZGCIJSPPOOTFH-UHFFFAOYSA-N
XLogP2.21
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dihydroxyphenyl)-2-(naphthalen-2-ylamino)ethanone
CID 19824345
methyl 2-(pyridin-2-ylamino)acetate;hydrochloride
CID 18418885
hafnium(4+);tetrakis(2-(pyridin-2-ylamino)acetate)
CID 175185919
(3,4-dihydroxyphenyl)-pyridin-2-ylmethanone;hydrobromide
CID 3015591
1-(3,4-dihydroxyphenyl)-2-[methyl(2-pyridin-2-ylethyl)amino]ethanone
CID 43794216
2-[(pyridin-2-ylamino)methyl]benzene-1,3-diol
CID 45093433
1-(3,4-dihydroxyphenyl)-2-phenylsulfanylethanone
CID 43218398
2-(but-1-enylamino)-1-(3,4-dihydroxyphenyl)ethanone
CID 67924408
4-[2-(pyridin-2-ylamino)ethyl]benzoic acid
CID 82513444
4-chloro-2-[(pyridin-2-ylamino)methyl]phenol
CID 890711
1-(3,4-dihydroxyphenyl)-2-sulfanylethanone
CID 168916291
[2-(3,4-dihydroxyphenyl)-2-oxoethyl]azanium
CID 168916285

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-2-(pyridin-2-ylamino)ethanone;hydrochloride?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-(pyridin-2-ylamino)ethanone;hydrochloride (CID 54602396) is 1-(3,4-dihydroxyphenyl)-2-(pyridin-2-ylamino)ethanone;hydrochloride.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-(pyridin-2-ylamino)ethanone;hydrochloride?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-(pyridin-2-ylamino)ethanone;hydrochloride is Cl.O=C(CNc1ccccn1)c1ccc(O)c(O)c1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-(pyridin-2-ylamino)ethanone;hydrochloride?
The InChIKey is XZGCIJSPPOOTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3.ClH/c16-10-5-4-9(7-11(10)17)12(18)8-15-13-3-1-2-6-14-13;/h1-7,16-17H,8H2,(H,14,15);1H.
What are the key properties of 1-(3,4-dihydroxyphenyl)-2-(pyridin-2-ylamino)ethanone;hydrochloride?
1-(3,4-dihydroxyphenyl)-2-(pyridin-2-ylamino)ethanone;hydrochloride has a molecular weight of 280.71 g/mol, XLogP of 2.21, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-2-(pyridin-2-ylamino)ethanone;hydrochloride is sourced from PubChem (CID 54602396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).