(3-hydroxy-4-pyridinyl)-(2,3,4-trihydroxyphenyl)methanone

C12H9NO5 — CID 135827979

IUPAC(3-hydroxy-4-pyridinyl)-(2,3,4-trihydroxyphenyl)methanone
SMILESO=C(c1ccncc1O)c1ccc(O)c(O)c1O
InChIInChI=1S/C12H9NO5/c14-8-2-1-7(11(17)12(8)18)10(16)6-3-4-13-5-9(6)15/h1-5,14-15,17-18H
InChIKeyXSGBYZFNVAWJBG-UHFFFAOYSA-N
MW247.21 g/mol
LogP1.13
Rot. Bonds2

About (3-hydroxy-4-pyridinyl)-(2,3,4-trihydroxyphenyl)methanone

(3-hydroxy-4-pyridinyl)-(2,3,4-trihydroxyphenyl)methanone (PubChem CID 135827979) has the molecular formula C12H9NO5 and a molecular weight of 247.21 g/mol. Its IUPAC name is (3-hydroxy-4-pyridinyl)-(2,3,4-trihydroxyphenyl)methanone.

Molecular Properties

Compound Name(3-hydroxy-4-pyridinyl)-(2,3,4-trihydroxyphenyl)methanone
PubChem CID135827979
Molecular FormulaC12H9NO5
Molecular Weight247.21 g/mol
Exact Mass247.05
IUPAC Name(3-hydroxy-4-pyridinyl)-(2,3,4-trihydroxyphenyl)methanone
SMILESO=C(c1ccncc1O)c1ccc(O)c(O)c1O
InChIInChI=1S/C12H9NO5/c14-8-2-1-7(11(17)12(8)18)10(16)6-3-4-13-5-9(6)15/h1-5,14-15,17-18H
InChIKeyXSGBYZFNVAWJBG-UHFFFAOYSA-N
XLogP1.13
TPSA110.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 51.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

(2-chlorophenyl)-(2,3,4-trihydroxyphenyl)methanone
CID 139940641
(2,3-dihydroxy-4-methoxyphenyl)-(2,3,4-trihydroxyphenyl)methanone
CID 19910328
tris(3-hydroxy-N-methylpyridine-4-carboxamide);iron
CID 163419095
2-[2-[[(3-hydroxypyridine-4-carbonyl)amino]methyl]phenyl]acetic acid
CID 81439005
N-(2-bromoethyl)-3-hydroxypyridine-4-carboxamide
CID 114307487
3-trimethylsilylpyridine-4-carboxylic acid
CID 14673408
N,N-bis(cyclopropylmethyl)-3-hydroxypyridine-4-carboxamide
CID 81443103
3-hydroxy-N-(2,2,3,3-tetramethylcyclopropyl)pyridine-4-carboxamide
CID 81443107
3-hydroxy-N,N-bis(prop-2-enyl)pyridine-4-carboxamide
CID 81443489
N-(3-chloropropyl)-3-hydroxypyridine-4-carboxamide
CID 114293613
(3-hydroxy-4-pyridinyl)-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 80706861
3-hydroxy-N-(2-methylbutan-2-yl)pyridine-4-carboxamide
CID 81443662

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-4-pyridinyl)-(2,3,4-trihydroxyphenyl)methanone?
The IUPAC name of (3-hydroxy-4-pyridinyl)-(2,3,4-trihydroxyphenyl)methanone (CID 135827979) is (3-hydroxy-4-pyridinyl)-(2,3,4-trihydroxyphenyl)methanone.
What is the SMILES notation for (3-hydroxy-4-pyridinyl)-(2,3,4-trihydroxyphenyl)methanone?
The canonical SMILES for (3-hydroxy-4-pyridinyl)-(2,3,4-trihydroxyphenyl)methanone is O=C(c1ccncc1O)c1ccc(O)c(O)c1O.
What is the InChIKey of (3-hydroxy-4-pyridinyl)-(2,3,4-trihydroxyphenyl)methanone?
The InChIKey is XSGBYZFNVAWJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO5/c14-8-2-1-7(11(17)12(8)18)10(16)6-3-4-13-5-9(6)15/h1-5,14-15,17-18H.
What are the key properties of (3-hydroxy-4-pyridinyl)-(2,3,4-trihydroxyphenyl)methanone?
(3-hydroxy-4-pyridinyl)-(2,3,4-trihydroxyphenyl)methanone has a molecular weight of 247.21 g/mol, XLogP of 1.13, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-4-pyridinyl)-(2,3,4-trihydroxyphenyl)methanone is sourced from PubChem (CID 135827979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).