3,4-dichloropenta-1,3-diene

C5H6Cl2 — CID 91053470

IUPAC3,4-dichloropenta-1,3-diene
SMILESC=CC(Cl)=C(C)Cl
InChIInChI=1S/C5H6Cl2/c1-3-5(7)4(2)6/h3H,1H2,2H3
InChIKeyKIBKBTMHNMFCHQ-UHFFFAOYSA-N
MW137.01 g/mol
LogP2.88
Rot. Bonds1

About 3,4-dichloropenta-1,3-diene

3,4-dichloropenta-1,3-diene (PubChem CID 91053470) has the molecular formula C5H6Cl2 and a molecular weight of 137.01 g/mol. Its IUPAC name is 3,4-dichloropenta-1,3-diene.

Molecular Properties

Compound Name3,4-dichloropenta-1,3-diene
PubChem CID91053470
Molecular FormulaC5H6Cl2
Molecular Weight137.01 g/mol
Exact Mass135.98
IUPAC Name3,4-dichloropenta-1,3-diene
SMILESC=CC(Cl)=C(C)Cl
InChIInChI=1S/C5H6Cl2/c1-3-5(7)4(2)6/h3H,1H2,2H3
InChIKeyKIBKBTMHNMFCHQ-UHFFFAOYSA-N
XLogP2.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.01
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3,4-dichloropenta-1,3-diene 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

(3E)-3,4-dichloropenta-1,3-diene
CID 167302623
3-chloro-4-methylhexa-1,3,5-triene
CID 123411811
3,4,5-trichloropenta-1,3-diene
CID 174775530
(3E)-4-chloro-N,3-dimethylhexa-1,3,5-trien-2-amine
CID 142239286
(3E)-3-chloro-5-fluoro-6-methylhepta-1,3,5-triene
CID 143795791
(3Z)-4-chloro-2,2-dimethylhexa-3,5-dien-3-ol
CID 139377074
(3Z,5Z)-5,6-dichloro-2-methylhepta-1,3,5-triene
CID 88950589
(Z)-2,3-dichlorobut-2-enal
CID 142826176
(3E,5Z)-3-chloro-5-ethyl-4-methylhepta-1,3,5-triene
CID 144845951
(3Z)-2,3,4-trichlorohexa-1,3,5-triene
CID 88891012
tris(but-3-en-2-one);tungsten
CID 54606302
but-3-en-2-one;hydrochloride
CID 172746503

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloropenta-1,3-diene?
The IUPAC name of 3,4-dichloropenta-1,3-diene (CID 91053470) is 3,4-dichloropenta-1,3-diene.
What is the SMILES notation for 3,4-dichloropenta-1,3-diene?
The canonical SMILES for 3,4-dichloropenta-1,3-diene is C=CC(Cl)=C(C)Cl.
What is the InChIKey of 3,4-dichloropenta-1,3-diene?
The InChIKey is KIBKBTMHNMFCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6Cl2/c1-3-5(7)4(2)6/h3H,1H2,2H3.
What are the key properties of 3,4-dichloropenta-1,3-diene?
3,4-dichloropenta-1,3-diene has a molecular weight of 137.01 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloropenta-1,3-diene is sourced from PubChem (CID 91053470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).