(2Z)-2-[(5-methyl-2-pyridinyl)methylidene]butanal

C11H13NO — CID 81312596

IUPAC(2Z)-2-[(5-methyl-2-pyridinyl)methylidene]butanal
SMILESCC/C(C=O)=C/c1ccc(C)cn1
InChIInChI=1S/C11H13NO/c1-3-10(8-13)6-11-5-4-9(2)7-12-11/h4-8H,3H2,1-2H3/b10-6-
InChIKeyOCBFPPLFEXKNEZ-POHAHGRESA-N
MW175.23 g/mol
LogP2.38
Rot. Bonds3

About (2Z)-2-[(5-methyl-2-pyridinyl)methylidene]butanal

(2Z)-2-[(5-methyl-2-pyridinyl)methylidene]butanal (PubChem CID 81312596) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is (2Z)-2-[(5-methyl-2-pyridinyl)methylidene]butanal.

Molecular Properties

Compound Name(2Z)-2-[(5-methyl-2-pyridinyl)methylidene]butanal
PubChem CID81312596
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name(2Z)-2-[(5-methyl-2-pyridinyl)methylidene]butanal
SMILESCC/C(C=O)=C/c1ccc(C)cn1
InChIInChI=1S/C11H13NO/c1-3-10(8-13)6-11-5-4-9(2)7-12-11/h4-8H,3H2,1-2H3/b10-6-
InChIKeyOCBFPPLFEXKNEZ-POHAHGRESA-N
XLogP2.38
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(5-methyl-2-pyridinyl)methylidene]butanal?
The IUPAC name of (2Z)-2-[(5-methyl-2-pyridinyl)methylidene]butanal (CID 81312596) is (2Z)-2-[(5-methyl-2-pyridinyl)methylidene]butanal.
What is the SMILES notation for (2Z)-2-[(5-methyl-2-pyridinyl)methylidene]butanal?
The canonical SMILES for (2Z)-2-[(5-methyl-2-pyridinyl)methylidene]butanal is CC/C(C=O)=C/c1ccc(C)cn1.
What is the InChIKey of (2Z)-2-[(5-methyl-2-pyridinyl)methylidene]butanal?
The InChIKey is OCBFPPLFEXKNEZ-POHAHGRESA-N. The full InChI is InChI=1S/C11H13NO/c1-3-10(8-13)6-11-5-4-9(2)7-12-11/h4-8H,3H2,1-2H3/b10-6-.
What are the key properties of (2Z)-2-[(5-methyl-2-pyridinyl)methylidene]butanal?
(2Z)-2-[(5-methyl-2-pyridinyl)methylidene]butanal has a molecular weight of 175.23 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(5-methyl-2-pyridinyl)methylidene]butanal is sourced from PubChem (CID 81312596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).