7-bromo-4-nitro-1,3-benzodioxole-5-carbaldehyde

C8H4BrNO5 — CID 59176011

IUPAC7-bromo-4-nitro-1,3-benzodioxole-5-carbaldehyde
SMILESO=Cc1cc(Br)c2c(c1[N+](=O)[O-])OCO2
InChIInChI=1S/C8H4BrNO5/c9-5-1-4(2-11)6(10(12)13)8-7(5)14-3-15-8/h1-2H,3H2
InChIKeyFOHLRPLYVPQBQO-UHFFFAOYSA-N
MW274.03 g/mol
LogP1.90
Rot. Bonds2

About 7-bromo-4-nitro-1,3-benzodioxole-5-carbaldehyde

7-bromo-4-nitro-1,3-benzodioxole-5-carbaldehyde (PubChem CID 59176011) has the molecular formula C8H4BrNO5 and a molecular weight of 274.03 g/mol. Its IUPAC name is 7-bromo-4-nitro-1,3-benzodioxole-5-carbaldehyde.

Molecular Properties

Compound Name7-bromo-4-nitro-1,3-benzodioxole-5-carbaldehyde
PubChem CID59176011
Molecular FormulaC8H4BrNO5
Molecular Weight274.03 g/mol
Exact Mass272.93
IUPAC Name7-bromo-4-nitro-1,3-benzodioxole-5-carbaldehyde
SMILESO=Cc1cc(Br)c2c(c1[N+](=O)[O-])OCO2
InChIInChI=1S/C8H4BrNO5/c9-5-1-4(2-11)6(10(12)13)8-7(5)14-3-15-8/h1-2H,3H2
InChIKeyFOHLRPLYVPQBQO-UHFFFAOYSA-N
XLogP1.90
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.03
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-bromo-5-(1,3-dioxolan-2-yl)-4-nitro-1,3-benzodioxole
CID 59176027
6-bromo-1,3-benzodioxole-5-carbaldehyde;5-bromo-6-nitro-1,3-benzodioxole
CID 158841753
5-bromo-2-hydroxy-4-methyl-3-nitrobenzaldehyde
CID 7172106
4-bromo-7-nitro-1,3-benzodioxole
CID 167014546
3-bromo-2-nitro-5-(trifluoromethyl)benzaldehyde
CID 171000394
5-bromo-4-nitropyridine-3-carbaldehyde
CID 131052824
2-[(4-nitro-1,3-benzodioxol-5-yl)methylidene]propanedinitrile
CID 11436461
4,5-dinitro-1,3-benzodioxole
CID 3723425
6-bromo-7-(3-hydroxypropyl)-1,3-benzodioxole-4-carbaldehyde
CID 117462717
4-bromo-6-[(Z)-2-nitroprop-1-enyl]-1,3-benzodioxole
CID 5358503
5-bromo-6-[(E)-2-nitroethenyl]-1,3-benzodioxole
CID 5358632
2-formyl-3,5-dimethyl-4-nitrophenolate
CID 7176187

Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-nitro-1,3-benzodioxole-5-carbaldehyde?
The IUPAC name of 7-bromo-4-nitro-1,3-benzodioxole-5-carbaldehyde (CID 59176011) is 7-bromo-4-nitro-1,3-benzodioxole-5-carbaldehyde.
What is the SMILES notation for 7-bromo-4-nitro-1,3-benzodioxole-5-carbaldehyde?
The canonical SMILES for 7-bromo-4-nitro-1,3-benzodioxole-5-carbaldehyde is O=Cc1cc(Br)c2c(c1[N+](=O)[O-])OCO2.
What is the InChIKey of 7-bromo-4-nitro-1,3-benzodioxole-5-carbaldehyde?
The InChIKey is FOHLRPLYVPQBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrNO5/c9-5-1-4(2-11)6(10(12)13)8-7(5)14-3-15-8/h1-2H,3H2.
What are the key properties of 7-bromo-4-nitro-1,3-benzodioxole-5-carbaldehyde?
7-bromo-4-nitro-1,3-benzodioxole-5-carbaldehyde has a molecular weight of 274.03 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-nitro-1,3-benzodioxole-5-carbaldehyde is sourced from PubChem (CID 59176011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).