6-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile

C17H13N3O4 — CID 56751766

IUPAC6-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile
SMILESN#Cc1cc2c(=O)n(CC(O)c3cccc(O)c3)ccc2[nH]c1=O
InChIInChI=1S/C17H13N3O4/c18-8-11-7-13-14(19-16(11)23)4-5-20(17(13)24)9-15(22)10-2-1-3-12(21)6-10/h1-7,15,21-22H,9H2,(H,19,23)
InChIKeyMDQPLLLSVPLFNA-UHFFFAOYSA-N
MW323.31 g/mol
LogP1.00
Rot. Bonds3

About 6-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile

6-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile (PubChem CID 56751766) has the molecular formula C17H13N3O4 and a molecular weight of 323.31 g/mol. Its IUPAC name is 6-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile
PubChem CID56751766
Molecular FormulaC17H13N3O4
Molecular Weight323.31 g/mol
Exact Mass323.09
IUPAC Name6-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile
SMILESN#Cc1cc2c(=O)n(CC(O)c3cccc(O)c3)ccc2[nH]c1=O
InChIInChI=1S/C17H13N3O4/c18-8-11-7-13-14(19-16(11)23)4-5-20(17(13)24)9-15(22)10-2-1-3-12(21)6-10/h1-7,15,21-22H,9H2,(H,19,23)
InChIKeyMDQPLLLSVPLFNA-UHFFFAOYSA-N
XLogP1.00
TPSA119.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

CID 97913324
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CID 164639777
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CID 53639338
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CID 140325018
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CID 56708200
CID 56708200
CID 56709716
CID 56709716
CID 56715579
CID 56715579
CID 74239995
CID 74239995
CID 77079281
CID 77079281
CID 77084298
CID 77084298
CID 91831009
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CID 91840718
CID 91840718

Frequently Asked Questions

What is the IUPAC name of 6-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile?
The IUPAC name of 6-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile (CID 56751766) is 6-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile.
What is the SMILES notation for 6-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile?
The canonical SMILES for 6-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile is N#Cc1cc2c(=O)n(CC(O)c3cccc(O)c3)ccc2[nH]c1=O.
What is the InChIKey of 6-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile?
The InChIKey is MDQPLLLSVPLFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O4/c18-8-11-7-13-14(19-16(11)23)4-5-20(17(13)24)9-15(22)10-2-1-3-12(21)6-10/h1-7,15,21-22H,9H2,(H,19,23).
What are the key properties of 6-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile?
6-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile has a molecular weight of 323.31 g/mol, XLogP of 1.00, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile is sourced from PubChem (CID 56751766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).