2-(chloromethylidene)butanal

C5H7ClO — CID 71360775

IUPAC2-(chloromethylidene)butanal
SMILESCCC(C=O)=CCl
InChIInChI=1S/C5H7ClO/c1-2-5(3-6)4-7/h3-4H,2H2,1H3
InChIKeyOPBJDFZEHRBBEE-UHFFFAOYSA-N
MW118.56 g/mol
LogP1.72
Rot. Bonds2

About 2-(chloromethylidene)butanal

2-(chloromethylidene)butanal (PubChem CID 71360775) has the molecular formula C5H7ClO and a molecular weight of 118.56 g/mol. Its IUPAC name is 2-(chloromethylidene)butanal.

Molecular Properties

Compound Name2-(chloromethylidene)butanal
PubChem CID71360775
Molecular FormulaC5H7ClO
Molecular Weight118.56 g/mol
Exact Mass118.02
IUPAC Name2-(chloromethylidene)butanal
SMILESCCC(C=O)=CCl
InChIInChI=1S/C5H7ClO/c1-2-5(3-6)4-7/h3-4H,2H2,1H3
InChIKeyOPBJDFZEHRBBEE-UHFFFAOYSA-N
XLogP1.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.56
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(chloromethylidene)butanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-2-ethyl-4-methylpent-2-enal
CID 5463085
(2E)-2-ethylpenta-2,4-dienal
CID 88543271
2,3,5-triethylhexa-2,4-dienedial
CID 54383049
(2E,4Z,6E)-3-chloro-6-(chloromethylidene)octa-2,4-diene
CID 142010123
(2E)-2-[(propan-2-ylamino)methylidene]butanal
CID 175120959
formyl chloride;propane
CID 160862767
3-(chloromethylidene)pentane;silane
CID 175302287
(2E)-2-[(4-hydroxyphenyl)methylidene]butanal
CID 82111399
(2Z)-2-[(5-methyl-2-pyridinyl)methylidene]butanal
CID 81312596
2-(hydroxymethyl)but-2-enal
CID 54024247
(4Z)-2-ethyl-5,9-dimethyldeca-2,4,8-trienal
CID 165348110
2-ethyl-5,9-dimethyldeca-2,4,8-trienal
CID 3020531

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethylidene)butanal?
The IUPAC name of 2-(chloromethylidene)butanal (CID 71360775) is 2-(chloromethylidene)butanal.
What is the SMILES notation for 2-(chloromethylidene)butanal?
The canonical SMILES for 2-(chloromethylidene)butanal is CCC(C=O)=CCl.
What is the InChIKey of 2-(chloromethylidene)butanal?
The InChIKey is OPBJDFZEHRBBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7ClO/c1-2-5(3-6)4-7/h3-4H,2H2,1H3.
What are the key properties of 2-(chloromethylidene)butanal?
2-(chloromethylidene)butanal has a molecular weight of 118.56 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethylidene)butanal is sourced from PubChem (CID 71360775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).