4-chloro-6-[(E)-2-nitrobut-1-enyl]-1,3-benzodioxole

C11H10ClNO4 — CID 55016969

IUPAC4-chloro-6-[(E)-2-nitrobut-1-enyl]-1,3-benzodioxole
SMILESCC/C(=C\c1cc(Cl)c2c(c1)OCO2)[N+](=O)[O-]
InChIInChI=1S/C11H10ClNO4/c1-2-8(13(14)15)3-7-4-9(12)11-10(5-7)16-6-17-11/h3-5H,2,6H2,1H3/b8-3+
InChIKeyCUAHXAKQZYOWOJ-FPYGCLRLSA-N
MW255.66 g/mol
LogP3.10
Rot. Bonds3

About 4-chloro-6-[(E)-2-nitrobut-1-enyl]-1,3-benzodioxole

4-chloro-6-[(E)-2-nitrobut-1-enyl]-1,3-benzodioxole (PubChem CID 55016969) has the molecular formula C11H10ClNO4 and a molecular weight of 255.66 g/mol. Its IUPAC name is 4-chloro-6-[(E)-2-nitrobut-1-enyl]-1,3-benzodioxole.

Molecular Properties

Compound Name4-chloro-6-[(E)-2-nitrobut-1-enyl]-1,3-benzodioxole
PubChem CID55016969
Molecular FormulaC11H10ClNO4
Molecular Weight255.66 g/mol
Exact Mass255.03
IUPAC Name4-chloro-6-[(E)-2-nitrobut-1-enyl]-1,3-benzodioxole
SMILESCC/C(=C\c1cc(Cl)c2c(c1)OCO2)[N+](=O)[O-]
InChIInChI=1S/C11H10ClNO4/c1-2-8(13(14)15)3-7-4-9(12)11-10(5-7)16-6-17-11/h3-5H,2,6H2,1H3/b8-3+
InChIKeyCUAHXAKQZYOWOJ-FPYGCLRLSA-N
XLogP3.10
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.66
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-chloro-8-[(Z)-3-methyl-2-nitrobut-1-enyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 115347609
4-bromo-6-[(Z)-2-nitroprop-1-enyl]-1,3-benzodioxole
CID 5358503
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]butan-1-ol
CID 79335776
(E,4E)-4-[(7-nitro-1,3-benzodioxol-5-yl)methylidene]hex-2-enoic acid
CID 87843817
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]butanal
CID 79335070
ethyl 2-[(E)-2-(7-chloro-1,3-benzodioxol-5-yl)ethenyl]-5-nitropyridine-3-carboxylate
CID 9040053
1-(7-chloro-1,3-benzodioxol-5-yl)propan-1-ol
CID 63895238
(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)-2-nitroprop-2-enal
CID 44603911
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-(2,5-dimethyl-1-propylpyrrole-3-carbonyl)prop-2-enenitrile
CID 9341456
4-chloro-6-[(E)-3-chlorobut-1-enyl]-1,3-benzodioxole
CID 130539083
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 9187370
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-(7-ethyl-1H-indole-3-carbonyl)prop-2-enenitrile
CID 38865636

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[(E)-2-nitrobut-1-enyl]-1,3-benzodioxole?
The IUPAC name of 4-chloro-6-[(E)-2-nitrobut-1-enyl]-1,3-benzodioxole (CID 55016969) is 4-chloro-6-[(E)-2-nitrobut-1-enyl]-1,3-benzodioxole.
What is the SMILES notation for 4-chloro-6-[(E)-2-nitrobut-1-enyl]-1,3-benzodioxole?
The canonical SMILES for 4-chloro-6-[(E)-2-nitrobut-1-enyl]-1,3-benzodioxole is CC/C(=C\c1cc(Cl)c2c(c1)OCO2)[N+](=O)[O-].
What is the InChIKey of 4-chloro-6-[(E)-2-nitrobut-1-enyl]-1,3-benzodioxole?
The InChIKey is CUAHXAKQZYOWOJ-FPYGCLRLSA-N. The full InChI is InChI=1S/C11H10ClNO4/c1-2-8(13(14)15)3-7-4-9(12)11-10(5-7)16-6-17-11/h3-5H,2,6H2,1H3/b8-3+.
What are the key properties of 4-chloro-6-[(E)-2-nitrobut-1-enyl]-1,3-benzodioxole?
4-chloro-6-[(E)-2-nitrobut-1-enyl]-1,3-benzodioxole has a molecular weight of 255.66 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[(E)-2-nitrobut-1-enyl]-1,3-benzodioxole is sourced from PubChem (CID 55016969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).