4-chloro-6-[(E)-3-chlorobut-1-enyl]-1,3-benzodioxole

C11H10Cl2O2 — CID 130539083

IUPAC4-chloro-6-[(E)-3-chlorobut-1-enyl]-1,3-benzodioxole
SMILESCC(Cl)/C=C/c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C11H10Cl2O2/c1-7(12)2-3-8-4-9(13)11-10(5-8)14-6-15-11/h2-5,7H,6H2,1H3/b3-2+
InChIKeyIBAKPFRILDIQNZ-NSCUHMNNSA-N
MW245.10 g/mol
LogP3.71
Rot. Bonds2

About 4-chloro-6-[(E)-3-chlorobut-1-enyl]-1,3-benzodioxole

4-chloro-6-[(E)-3-chlorobut-1-enyl]-1,3-benzodioxole (PubChem CID 130539083) has the molecular formula C11H10Cl2O2 and a molecular weight of 245.10 g/mol. Its IUPAC name is 4-chloro-6-[(E)-3-chlorobut-1-enyl]-1,3-benzodioxole.

Molecular Properties

Compound Name4-chloro-6-[(E)-3-chlorobut-1-enyl]-1,3-benzodioxole
PubChem CID130539083
Molecular FormulaC11H10Cl2O2
Molecular Weight245.10 g/mol
Exact Mass244.01
IUPAC Name4-chloro-6-[(E)-3-chlorobut-1-enyl]-1,3-benzodioxole
SMILESCC(Cl)/C=C/c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C11H10Cl2O2/c1-7(12)2-3-8-4-9(13)11-10(5-8)14-6-15-11/h2-5,7H,6H2,1H3/b3-2+
InChIKeyIBAKPFRILDIQNZ-NSCUHMNNSA-N
XLogP3.71
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.10
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-propan-2-ylprop-2-enamide
CID 46817109
1-[4-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]piperazin-1-yl]-2-methylpropan-1-one
CID 46564647
4-chloro-6-propan-2-yl-1,3-benzodioxole
CID 58332059
[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8836037
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-prop-2-ynylprop-2-enamide
CID 47110854
2-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]indene-1,3-dione
CID 7922038
(E)-4-(7-bromo-1,3-benzodioxol-5-yl)but-3-en-2-ol
CID 103971341
(E)-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9368536
[(2S)-1-oxo-1-(propylamino)propan-2-yl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8971914
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
CID 9211512
(3-methyloxetan-3-yl)methyl 3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 72684841
(3R,6R)-1-[(Z)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide
CID 100849387

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[(E)-3-chlorobut-1-enyl]-1,3-benzodioxole?
The IUPAC name of 4-chloro-6-[(E)-3-chlorobut-1-enyl]-1,3-benzodioxole (CID 130539083) is 4-chloro-6-[(E)-3-chlorobut-1-enyl]-1,3-benzodioxole.
What is the SMILES notation for 4-chloro-6-[(E)-3-chlorobut-1-enyl]-1,3-benzodioxole?
The canonical SMILES for 4-chloro-6-[(E)-3-chlorobut-1-enyl]-1,3-benzodioxole is CC(Cl)/C=C/c1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of 4-chloro-6-[(E)-3-chlorobut-1-enyl]-1,3-benzodioxole?
The InChIKey is IBAKPFRILDIQNZ-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H10Cl2O2/c1-7(12)2-3-8-4-9(13)11-10(5-8)14-6-15-11/h2-5,7H,6H2,1H3/b3-2+.
What are the key properties of 4-chloro-6-[(E)-3-chlorobut-1-enyl]-1,3-benzodioxole?
4-chloro-6-[(E)-3-chlorobut-1-enyl]-1,3-benzodioxole has a molecular weight of 245.10 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[(E)-3-chlorobut-1-enyl]-1,3-benzodioxole is sourced from PubChem (CID 130539083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).