4-[6-(hydroxymethyl)-6-methyl-4-oxo-7H-pyrano[3,4-d]imidazol-3-yl]benzonitrile

C15H13N3O3 — CID 118676282

IUPAC4-[6-(hydroxymethyl)-6-methyl-4-oxo-7H-pyrano[3,4-d]imidazol-3-yl]benzonitrile
SMILESCC1(CO)Cc2ncn(-c3ccc(C#N)cc3)c2C(=O)O1
InChIInChI=1S/C15H13N3O3/c1-15(8-19)6-12-13(14(20)21-15)18(9-17-12)11-4-2-10(7-16)3-5-11/h2-5,9,19H,6,8H2,1H3
InChIKeyXPWPQKSUOPVWSX-UHFFFAOYSA-N
MW283.29 g/mol
LogP1.21
Rot. Bonds2

About 4-[6-(hydroxymethyl)-6-methyl-4-oxo-7H-pyrano[3,4-d]imidazol-3-yl]benzonitrile

4-[6-(hydroxymethyl)-6-methyl-4-oxo-7H-pyrano[3,4-d]imidazol-3-yl]benzonitrile (PubChem CID 118676282) has the molecular formula C15H13N3O3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 4-[6-(hydroxymethyl)-6-methyl-4-oxo-7H-pyrano[3,4-d]imidazol-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[6-(hydroxymethyl)-6-methyl-4-oxo-7H-pyrano[3,4-d]imidazol-3-yl]benzonitrile
PubChem CID118676282
Molecular FormulaC15H13N3O3
Molecular Weight283.29 g/mol
Exact Mass283.10
IUPAC Name4-[6-(hydroxymethyl)-6-methyl-4-oxo-7H-pyrano[3,4-d]imidazol-3-yl]benzonitrile
SMILESCC1(CO)Cc2ncn(-c3ccc(C#N)cc3)c2C(=O)O1
InChIInChI=1S/C15H13N3O3/c1-15(8-19)6-12-13(14(20)21-15)18(9-17-12)11-4-2-10(7-16)3-5-11/h2-5,9,19H,6,8H2,1H3
InChIKeyXPWPQKSUOPVWSX-UHFFFAOYSA-N
XLogP1.21
TPSA88.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(hydroxymethyl)-6-methyl-4-oxo-7H-pyrano[3,4-d]imidazol-3-yl]benzonitrile?
The IUPAC name of 4-[6-(hydroxymethyl)-6-methyl-4-oxo-7H-pyrano[3,4-d]imidazol-3-yl]benzonitrile (CID 118676282) is 4-[6-(hydroxymethyl)-6-methyl-4-oxo-7H-pyrano[3,4-d]imidazol-3-yl]benzonitrile.
What is the SMILES notation for 4-[6-(hydroxymethyl)-6-methyl-4-oxo-7H-pyrano[3,4-d]imidazol-3-yl]benzonitrile?
The canonical SMILES for 4-[6-(hydroxymethyl)-6-methyl-4-oxo-7H-pyrano[3,4-d]imidazol-3-yl]benzonitrile is CC1(CO)Cc2ncn(-c3ccc(C#N)cc3)c2C(=O)O1.
What is the InChIKey of 4-[6-(hydroxymethyl)-6-methyl-4-oxo-7H-pyrano[3,4-d]imidazol-3-yl]benzonitrile?
The InChIKey is XPWPQKSUOPVWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3/c1-15(8-19)6-12-13(14(20)21-15)18(9-17-12)11-4-2-10(7-16)3-5-11/h2-5,9,19H,6,8H2,1H3.
What are the key properties of 4-[6-(hydroxymethyl)-6-methyl-4-oxo-7H-pyrano[3,4-d]imidazol-3-yl]benzonitrile?
4-[6-(hydroxymethyl)-6-methyl-4-oxo-7H-pyrano[3,4-d]imidazol-3-yl]benzonitrile has a molecular weight of 283.29 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(hydroxymethyl)-6-methyl-4-oxo-7H-pyrano[3,4-d]imidazol-3-yl]benzonitrile is sourced from PubChem (CID 118676282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).