4-bromo-6-[(Z)-2-nitroprop-1-enyl]-1,3-benzodioxole

C10H8BrNO4 — CID 5358503

IUPAC4-bromo-6-[(Z)-2-nitroprop-1-enyl]-1,3-benzodioxole
SMILESC/C(=C/c1cc(Br)c2c(c1)OCO2)[N+](=O)[O-]
InChIInChI=1S/C10H8BrNO4/c1-6(12(13)14)2-7-3-8(11)10-9(4-7)15-5-16-10/h2-4H,5H2,1H3/b6-2-
InChIKeySRONKFGQLIZEQU-KXFIGUGUSA-N
MW286.08 g/mol
LogP2.82
Rot. Bonds2

About 4-bromo-6-[(Z)-2-nitroprop-1-enyl]-1,3-benzodioxole

4-bromo-6-[(Z)-2-nitroprop-1-enyl]-1,3-benzodioxole (PubChem CID 5358503) has the molecular formula C10H8BrNO4 and a molecular weight of 286.08 g/mol. Its IUPAC name is 4-bromo-6-[(Z)-2-nitroprop-1-enyl]-1,3-benzodioxole.

Molecular Properties

Compound Name4-bromo-6-[(Z)-2-nitroprop-1-enyl]-1,3-benzodioxole
PubChem CID5358503
Molecular FormulaC10H8BrNO4
Molecular Weight286.08 g/mol
Exact Mass284.96
IUPAC Name4-bromo-6-[(Z)-2-nitroprop-1-enyl]-1,3-benzodioxole
SMILESC/C(=C/c1cc(Br)c2c(c1)OCO2)[N+](=O)[O-]
InChIInChI=1S/C10H8BrNO4/c1-6(12(13)14)2-7-3-8(11)10-9(4-7)15-5-16-10/h2-4H,5H2,1H3/b6-2-
InChIKeySRONKFGQLIZEQU-KXFIGUGUSA-N
XLogP2.82
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.08
LogP ≤ 52.82
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

(E)-4-(7-bromo-1,3-benzodioxol-5-yl)-3-methylbut-3-en-2-ol
CID 103091014
4-chloro-6-[(E)-2-nitrobut-1-enyl]-1,3-benzodioxole
CID 55016969
(E)-3-(7-bromo-1,3-benzodioxol-5-yl)-2-thiophen-2-ylprop-2-enoic acid
CID 43343973
(E)-4-(7-bromo-1,3-benzodioxol-5-yl)but-3-en-2-ol
CID 103971341
(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)-2-nitroprop-2-enal
CID 44603911
2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-3-methylbutanal
CID 79334397
1,3-dichloro-5-(2-nitroprop-1-enyl)benzene
CID 76913009
(E)-3-(7-bromo-1,3-benzodioxol-5-yl)-1-(2,5-dimethylfuran-3-yl)prop-2-en-1-one
CID 9034061
7-bromo-1,3-benzodioxole-5-carboxylic acid
CID 4739141
1-bromo-2-[(E)-2-nitroprop-1-enyl]benzene
CID 14929119
4-(7-bromo-1,3-benzodioxol-5-yl)but-3-en-1-amine
CID 76996859
2-[(Z)-2-(7-bromo-1,3-benzodioxol-5-yl)-1-chloroethenyl]-3,1-benzoxazin-4-one
CID 9035164

Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-[(Z)-2-nitroprop-1-enyl]-1,3-benzodioxole?
The IUPAC name of 4-bromo-6-[(Z)-2-nitroprop-1-enyl]-1,3-benzodioxole (CID 5358503) is 4-bromo-6-[(Z)-2-nitroprop-1-enyl]-1,3-benzodioxole.
What is the SMILES notation for 4-bromo-6-[(Z)-2-nitroprop-1-enyl]-1,3-benzodioxole?
The canonical SMILES for 4-bromo-6-[(Z)-2-nitroprop-1-enyl]-1,3-benzodioxole is C/C(=C/c1cc(Br)c2c(c1)OCO2)[N+](=O)[O-].
What is the InChIKey of 4-bromo-6-[(Z)-2-nitroprop-1-enyl]-1,3-benzodioxole?
The InChIKey is SRONKFGQLIZEQU-KXFIGUGUSA-N. The full InChI is InChI=1S/C10H8BrNO4/c1-6(12(13)14)2-7-3-8(11)10-9(4-7)15-5-16-10/h2-4H,5H2,1H3/b6-2-.
What are the key properties of 4-bromo-6-[(Z)-2-nitroprop-1-enyl]-1,3-benzodioxole?
4-bromo-6-[(Z)-2-nitroprop-1-enyl]-1,3-benzodioxole has a molecular weight of 286.08 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-[(Z)-2-nitroprop-1-enyl]-1,3-benzodioxole is sourced from PubChem (CID 5358503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).