6-(hydroxymethyl)-4-(4-hydroxyphenyl)-2-imino-8-oxo-3,4-dihydropyrano[3,2-b]pyran-3-carbonitrile

C16H12N2O5 — CID 175687415

IUPAC6-(hydroxymethyl)-4-(4-hydroxyphenyl)-2-imino-8-oxo-3,4-dihydropyrano[3,2-b]pyran-3-carbonitrile
SMILES[H]/N=C1\Oc2c(oc(CO)cc2=O)C(c2ccc(O)cc2)C1C#N
InChIInChI=1S/C16H12N2O5/c17-6-11-13(8-1-3-9(20)4-2-8)15-14(23-16(11)18)12(21)5-10(7-19)22-15/h1-5,11,13,18-20H,7H2/b18-16-
InChIKeySCGZYBJOAQAQNJ-VLGSPTGOSA-N
MW312.28 g/mol
LogP1.48
Rot. Bonds2

About 6-(hydroxymethyl)-4-(4-hydroxyphenyl)-2-imino-8-oxo-3,4-dihydropyrano[3,2-b]pyran-3-carbonitrile

6-(hydroxymethyl)-4-(4-hydroxyphenyl)-2-imino-8-oxo-3,4-dihydropyrano[3,2-b]pyran-3-carbonitrile (PubChem CID 175687415) has the molecular formula C16H12N2O5 and a molecular weight of 312.28 g/mol. Its IUPAC name is 6-(hydroxymethyl)-4-(4-hydroxyphenyl)-2-imino-8-oxo-3,4-dihydropyrano[3,2-b]pyran-3-carbonitrile.

Molecular Properties

Compound Name6-(hydroxymethyl)-4-(4-hydroxyphenyl)-2-imino-8-oxo-3,4-dihydropyrano[3,2-b]pyran-3-carbonitrile
PubChem CID175687415
Molecular FormulaC16H12N2O5
Molecular Weight312.28 g/mol
Exact Mass312.07
IUPAC Name6-(hydroxymethyl)-4-(4-hydroxyphenyl)-2-imino-8-oxo-3,4-dihydropyrano[3,2-b]pyran-3-carbonitrile
SMILES[H]/N=C1\Oc2c(oc(CO)cc2=O)C(c2ccc(O)cc2)C1C#N
InChIInChI=1S/C16H12N2O5/c17-6-11-13(8-1-3-9(20)4-2-8)15-14(23-16(11)18)12(21)5-10(7-19)22-15/h1-5,11,13,18-20H,7H2/b18-16-
InChIKeySCGZYBJOAQAQNJ-VLGSPTGOSA-N
XLogP1.48
TPSA127.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(hydroxymethyl)-4-(4-hydroxyphenyl)-2-imino-8-oxo-3,4-dihydropyrano[3,2-b]pyran-3-carbonitrile?
The IUPAC name of 6-(hydroxymethyl)-4-(4-hydroxyphenyl)-2-imino-8-oxo-3,4-dihydropyrano[3,2-b]pyran-3-carbonitrile (CID 175687415) is 6-(hydroxymethyl)-4-(4-hydroxyphenyl)-2-imino-8-oxo-3,4-dihydropyrano[3,2-b]pyran-3-carbonitrile.
What is the SMILES notation for 6-(hydroxymethyl)-4-(4-hydroxyphenyl)-2-imino-8-oxo-3,4-dihydropyrano[3,2-b]pyran-3-carbonitrile?
The canonical SMILES for 6-(hydroxymethyl)-4-(4-hydroxyphenyl)-2-imino-8-oxo-3,4-dihydropyrano[3,2-b]pyran-3-carbonitrile is [H]/N=C1\Oc2c(oc(CO)cc2=O)C(c2ccc(O)cc2)C1C#N.
What is the InChIKey of 6-(hydroxymethyl)-4-(4-hydroxyphenyl)-2-imino-8-oxo-3,4-dihydropyrano[3,2-b]pyran-3-carbonitrile?
The InChIKey is SCGZYBJOAQAQNJ-VLGSPTGOSA-N. The full InChI is InChI=1S/C16H12N2O5/c17-6-11-13(8-1-3-9(20)4-2-8)15-14(23-16(11)18)12(21)5-10(7-19)22-15/h1-5,11,13,18-20H,7H2/b18-16-.
What are the key properties of 6-(hydroxymethyl)-4-(4-hydroxyphenyl)-2-imino-8-oxo-3,4-dihydropyrano[3,2-b]pyran-3-carbonitrile?
6-(hydroxymethyl)-4-(4-hydroxyphenyl)-2-imino-8-oxo-3,4-dihydropyrano[3,2-b]pyran-3-carbonitrile has a molecular weight of 312.28 g/mol, XLogP of 1.48, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hydroxymethyl)-4-(4-hydroxyphenyl)-2-imino-8-oxo-3,4-dihydropyrano[3,2-b]pyran-3-carbonitrile is sourced from PubChem (CID 175687415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).