[2-[(1Z)-buta-1,3-dienyl]-5-methyl-3-pyridinyl]methanolate

C11H12NO- — CID 144589862

IUPAC[2-[(1Z)-buta-1,3-dienyl]-5-methyl-3-pyridinyl]methanolate
SMILESC=C/C=C\c1ncc(C)cc1C[O-]
InChIInChI=1S/C11H12NO/c1-3-4-5-11-10(8-13)6-9(2)7-12-11/h3-7H,1,8H2,2H3/q-1/b5-4-
InChIKeyAZPMFEKYFNFMJK-PLNGDYQASA-N
MW174.22 g/mol
LogP1.45
Rot. Bonds3

About [2-[(1Z)-buta-1,3-dienyl]-5-methyl-3-pyridinyl]methanolate

[2-[(1Z)-buta-1,3-dienyl]-5-methyl-3-pyridinyl]methanolate (PubChem CID 144589862) has the molecular formula C11H12NO- and a molecular weight of 174.22 g/mol. Its IUPAC name is [2-[(1Z)-buta-1,3-dienyl]-5-methyl-3-pyridinyl]methanolate.

Molecular Properties

Compound Name[2-[(1Z)-buta-1,3-dienyl]-5-methyl-3-pyridinyl]methanolate
PubChem CID144589862
Molecular FormulaC11H12NO-
Molecular Weight174.22 g/mol
Exact Mass174.09
IUPAC Name[2-[(1Z)-buta-1,3-dienyl]-5-methyl-3-pyridinyl]methanolate
SMILESC=C/C=C\c1ncc(C)cc1C[O-]
InChIInChI=1S/C11H12NO/c1-3-4-5-11-10(8-13)6-9(2)7-12-11/h3-7H,1,8H2,2H3/q-1/b5-4-
InChIKeyAZPMFEKYFNFMJK-PLNGDYQASA-N
XLogP1.45
TPSA35.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.22
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(1Z)-buta-1,3-dienyl]-2,5-dimethylpyridine;ethane
CID 143845327
3-but-3-enyl-2,5-dimethylpyridine
CID 143845361
6-[(1Z)-buta-1,3-dienyl]-5-methylpyridin-3-amine;ethane
CID 176696462
5-buta-1,3-dienyl-2,3-dimethylpyridine
CID 134859685
2-chloro-5-methyl-3-prop-2-enylpyridine
CID 46318113
2-ethenyl-5-methylpyridine-3-thiol
CID 89029373
2-(4-buta-1,3-dienyl-5-methyltriazol-2-yl)-6-(chloromethyl)-4-methylphenol
CID 123525545
4-(3,5-dimethyl-2-pyridinyl)but-3-enal
CID 170481581
3-ethyl-2,5-dimethylpyridine
CID 528719
4-(3,5-dimethyl-2-pyridinyl)but-3-en-1-ol
CID 170476275
N-[5-methyl-2-[(Z)-prop-1-enyl]-3-pyridinyl]methanimine
CID 134331107
2-buta-1,3-dienyl-4,6-dimethylpyridine
CID 54534076

Frequently Asked Questions

What is the IUPAC name of [2-[(1Z)-buta-1,3-dienyl]-5-methyl-3-pyridinyl]methanolate?
The IUPAC name of [2-[(1Z)-buta-1,3-dienyl]-5-methyl-3-pyridinyl]methanolate (CID 144589862) is [2-[(1Z)-buta-1,3-dienyl]-5-methyl-3-pyridinyl]methanolate.
What is the SMILES notation for [2-[(1Z)-buta-1,3-dienyl]-5-methyl-3-pyridinyl]methanolate?
The canonical SMILES for [2-[(1Z)-buta-1,3-dienyl]-5-methyl-3-pyridinyl]methanolate is C=C/C=C\c1ncc(C)cc1C[O-].
What is the InChIKey of [2-[(1Z)-buta-1,3-dienyl]-5-methyl-3-pyridinyl]methanolate?
The InChIKey is AZPMFEKYFNFMJK-PLNGDYQASA-N. The full InChI is InChI=1S/C11H12NO/c1-3-4-5-11-10(8-13)6-9(2)7-12-11/h3-7H,1,8H2,2H3/q-1/b5-4-.
What are the key properties of [2-[(1Z)-buta-1,3-dienyl]-5-methyl-3-pyridinyl]methanolate?
[2-[(1Z)-buta-1,3-dienyl]-5-methyl-3-pyridinyl]methanolate has a molecular weight of 174.22 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1Z)-buta-1,3-dienyl]-5-methyl-3-pyridinyl]methanolate is sourced from PubChem (CID 144589862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).