6-bromo-8-nitro-4-oxochromene-3-carbaldehyde

C10H4BrNO5 — CID 39095532

IUPAC6-bromo-8-nitro-4-oxochromene-3-carbaldehyde
SMILESO=Cc1coc2c([N+](=O)[O-])cc(Br)cc2c1=O
InChIInChI=1S/C10H4BrNO5/c11-6-1-7-9(14)5(3-13)4-17-10(7)8(2-6)12(15)16/h1-4H
InChIKeyLFZJALHBKJIFTE-UHFFFAOYSA-N
MW298.05 g/mol
LogP2.28
Rot. Bonds2

About 6-bromo-8-nitro-4-oxochromene-3-carbaldehyde

6-bromo-8-nitro-4-oxochromene-3-carbaldehyde (PubChem CID 39095532) has the molecular formula C10H4BrNO5 and a molecular weight of 298.05 g/mol. Its IUPAC name is 6-bromo-8-nitro-4-oxochromene-3-carbaldehyde.

Molecular Properties

Compound Name6-bromo-8-nitro-4-oxochromene-3-carbaldehyde
PubChem CID39095532
Molecular FormulaC10H4BrNO5
Molecular Weight298.05 g/mol
Exact Mass296.93
IUPAC Name6-bromo-8-nitro-4-oxochromene-3-carbaldehyde
SMILESO=Cc1coc2c([N+](=O)[O-])cc(Br)cc2c1=O
InChIInChI=1S/C10H4BrNO5/c11-6-1-7-9(14)5(3-13)4-17-10(7)8(2-6)12(15)16/h1-4H
InChIKeyLFZJALHBKJIFTE-UHFFFAOYSA-N
XLogP2.28
TPSA90.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.05
LogP ≤ 52.28
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

8-bromo-7-methyl-6-nitro-4-oxochromene-3-carbaldehyde
CID 139223725
8-nitro-4-oxochromene-3-carbaldehyde
CID 15314455
5-bromo-7-nitro-3-(trifluoromethyl)-1-benzofuran
CID 166609390
(E)-3-(6-fluoro-8-nitro-4-oxochromen-3-yl)-2-methylprop-2-enoic acid
CID 170873213
potassium 4-bromo-2-formyl-6-nitrophenolate
CID 142770844
6-chloro-7,8-dimethyl-4-oxochromene-3-carbaldehyde
CID 139223601
5-bromo-7-nitro-1-benzofuran;5-bromo-7-nitro-1-benzofuran-3-carboxylic acid
CID 159786507
5-bromo-2-nitrobenzaldehyde;hydrobromide
CID 175061203
5-nitro-4-oxochromene-3-carbaldehyde
CID 139222947
6-ethyl-8-methyl-4-oxochromene-3-carbaldehyde
CID 139223326
4-bromo-2-(4-bromo-2-methyl-6-nitrophenoxy)benzaldehyde
CID 79842280
4-bromo-5-fluoro-7-nitro-1-benzofuran
CID 170560184

Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-nitro-4-oxochromene-3-carbaldehyde?
The IUPAC name of 6-bromo-8-nitro-4-oxochromene-3-carbaldehyde (CID 39095532) is 6-bromo-8-nitro-4-oxochromene-3-carbaldehyde.
What is the SMILES notation for 6-bromo-8-nitro-4-oxochromene-3-carbaldehyde?
The canonical SMILES for 6-bromo-8-nitro-4-oxochromene-3-carbaldehyde is O=Cc1coc2c([N+](=O)[O-])cc(Br)cc2c1=O.
What is the InChIKey of 6-bromo-8-nitro-4-oxochromene-3-carbaldehyde?
The InChIKey is LFZJALHBKJIFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4BrNO5/c11-6-1-7-9(14)5(3-13)4-17-10(7)8(2-6)12(15)16/h1-4H.
What are the key properties of 6-bromo-8-nitro-4-oxochromene-3-carbaldehyde?
6-bromo-8-nitro-4-oxochromene-3-carbaldehyde has a molecular weight of 298.05 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-nitro-4-oxochromene-3-carbaldehyde is sourced from PubChem (CID 39095532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).