1H-pyridin-4-one;toluene

C12H13NO — CID 174261456

IUPAC1H-pyridin-4-one;toluene
SMILESCc1ccccc1.O=c1cc[nH]cc1
InChIInChI=1S/C7H8.C5H5NO/c1-7-5-3-2-4-6-7;7-5-1-3-6-4-2-5/h2-6H,1H3;1-4H,(H,6,7)
InChIKeyGFEHQVXWPKUMDC-UHFFFAOYSA-N
MW187.24 g/mol
LogP2.37
Rot. Bonds

About 1H-pyridin-4-one;toluene

1H-pyridin-4-one;toluene (PubChem CID 174261456) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is 1H-pyridin-4-one;toluene.

Molecular Properties

Compound Name1H-pyridin-4-one;toluene
PubChem CID174261456
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name1H-pyridin-4-one;toluene
SMILESCc1ccccc1.O=c1cc[nH]cc1
InChIInChI=1S/C7H8.C5H5NO/c1-7-5-3-2-4-6-7;7-5-1-3-6-4-2-5/h2-6H,1H3;1-4H,(H,6,7)
InChIKeyGFEHQVXWPKUMDC-UHFFFAOYSA-N
XLogP2.37
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1H-pyridin-4-one;toluene?
The IUPAC name of 1H-pyridin-4-one;toluene (CID 174261456) is 1H-pyridin-4-one;toluene.
What is the SMILES notation for 1H-pyridin-4-one;toluene?
The canonical SMILES for 1H-pyridin-4-one;toluene is Cc1ccccc1.O=c1cc[nH]cc1.
What is the InChIKey of 1H-pyridin-4-one;toluene?
The InChIKey is GFEHQVXWPKUMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8.C5H5NO/c1-7-5-3-2-4-6-7;7-5-1-3-6-4-2-5/h2-6H,1H3;1-4H,(H,6,7).
What are the key properties of 1H-pyridin-4-one;toluene?
1H-pyridin-4-one;toluene has a molecular weight of 187.24 g/mol, XLogP of 2.37, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyridin-4-one;toluene is sourced from PubChem (CID 174261456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).