2-methyl-3-[(1Z)-3-methylbuta-1,3-dienyl]-1H-pyridin-4-one;molecular hydrogen

C11H15NO — CID 142102727

IUPAC2-methyl-3-[(1Z)-3-methylbuta-1,3-dienyl]-1H-pyridin-4-one;molecular hydrogen
SMILESC=C(C)/C=C\c1c(C)[nH]ccc1=O.[H][H]
InChIInChI=1S/C11H13NO.H2/c1-8(2)4-5-10-9(3)12-7-6-11(10)13;/h4-7H,1H2,2-3H3,(H,12,13);1H/b5-4-;
InChIKeyFQVTXWKOPCCXCA-MKWAYWHRSA-N
MW177.25 g/mol
LogP2.52
Rot. Bonds2

About 2-methyl-3-[(1Z)-3-methylbuta-1,3-dienyl]-1H-pyridin-4-one;molecular hydrogen

2-methyl-3-[(1Z)-3-methylbuta-1,3-dienyl]-1H-pyridin-4-one;molecular hydrogen (PubChem CID 142102727) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is 2-methyl-3-[(1Z)-3-methylbuta-1,3-dienyl]-1H-pyridin-4-one;molecular hydrogen.

Molecular Properties

Compound Name2-methyl-3-[(1Z)-3-methylbuta-1,3-dienyl]-1H-pyridin-4-one;molecular hydrogen
PubChem CID142102727
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Name2-methyl-3-[(1Z)-3-methylbuta-1,3-dienyl]-1H-pyridin-4-one;molecular hydrogen
SMILESC=C(C)/C=C\c1c(C)[nH]ccc1=O.[H][H]
InChIInChI=1S/C11H13NO.H2/c1-8(2)4-5-10-9(3)12-7-6-11(10)13;/h4-7H,1H2,2-3H3,(H,12,13);1H/b5-4-;
InChIKeyFQVTXWKOPCCXCA-MKWAYWHRSA-N
XLogP2.52
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(1Z)-3-methylbuta-1,3-dienyl]-1H-pyridin-4-one;molecular hydrogen?
The IUPAC name of 2-methyl-3-[(1Z)-3-methylbuta-1,3-dienyl]-1H-pyridin-4-one;molecular hydrogen (CID 142102727) is 2-methyl-3-[(1Z)-3-methylbuta-1,3-dienyl]-1H-pyridin-4-one;molecular hydrogen.
What is the SMILES notation for 2-methyl-3-[(1Z)-3-methylbuta-1,3-dienyl]-1H-pyridin-4-one;molecular hydrogen?
The canonical SMILES for 2-methyl-3-[(1Z)-3-methylbuta-1,3-dienyl]-1H-pyridin-4-one;molecular hydrogen is C=C(C)/C=C\c1c(C)[nH]ccc1=O.[H][H].
What is the InChIKey of 2-methyl-3-[(1Z)-3-methylbuta-1,3-dienyl]-1H-pyridin-4-one;molecular hydrogen?
The InChIKey is FQVTXWKOPCCXCA-MKWAYWHRSA-N. The full InChI is InChI=1S/C11H13NO.H2/c1-8(2)4-5-10-9(3)12-7-6-11(10)13;/h4-7H,1H2,2-3H3,(H,12,13);1H/b5-4-;.
What are the key properties of 2-methyl-3-[(1Z)-3-methylbuta-1,3-dienyl]-1H-pyridin-4-one;molecular hydrogen?
2-methyl-3-[(1Z)-3-methylbuta-1,3-dienyl]-1H-pyridin-4-one;molecular hydrogen has a molecular weight of 177.25 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(1Z)-3-methylbuta-1,3-dienyl]-1H-pyridin-4-one;molecular hydrogen is sourced from PubChem (CID 142102727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).