5-bromo-2-hydroxy-4-methyl-3-nitrobenzaldehyde

C8H6BrNO4 — CID 7172106

IUPAC5-bromo-2-hydroxy-4-methyl-3-nitrobenzaldehyde
SMILESCc1c(Br)cc(C=O)c(O)c1[N+](=O)[O-]
InChIInChI=1S/C8H6BrNO4/c1-4-6(9)2-5(3-11)8(12)7(4)10(13)14/h2-3,12H,1H3
InChIKeyGFWKCJLASBDIPO-UHFFFAOYSA-N
MW260.04 g/mol
LogP2.18
Rot. Bonds2

About 5-bromo-2-hydroxy-4-methyl-3-nitrobenzaldehyde

5-bromo-2-hydroxy-4-methyl-3-nitrobenzaldehyde (PubChem CID 7172106) has the molecular formula C8H6BrNO4 and a molecular weight of 260.04 g/mol. Its IUPAC name is 5-bromo-2-hydroxy-4-methyl-3-nitrobenzaldehyde.

Molecular Properties

Compound Name5-bromo-2-hydroxy-4-methyl-3-nitrobenzaldehyde
PubChem CID7172106
Molecular FormulaC8H6BrNO4
Molecular Weight260.04 g/mol
Exact Mass258.95
IUPAC Name5-bromo-2-hydroxy-4-methyl-3-nitrobenzaldehyde
SMILESCc1c(Br)cc(C=O)c(O)c1[N+](=O)[O-]
InChIInChI=1S/C8H6BrNO4/c1-4-6(9)2-5(3-11)8(12)7(4)10(13)14/h2-3,12H,1H3
InChIKeyGFWKCJLASBDIPO-UHFFFAOYSA-N
XLogP2.18
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.04
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2,3-dihydroxy-4-methyl-5-nitrobenzaldehyde
CID 175215295
6-[(1R)-1-amino-2-hydroxyethyl]-4-bromo-3-methyl-2-nitrophenol
CID 66515634
7-bromo-4-nitro-1,3-benzodioxole-5-carbaldehyde
CID 59176011
1-bromo-2,3,5-trimethyl-4-nitrobenzene
CID 175398096
4-hydroxy-3-methoxy-5-methyl-2-nitrobenzaldehyde
CID 145018495
4-bromo-2-methyl-5-nitrobenzaldehyde
CID 22931299
5-bromo-4-nitropyridine-3-carbaldehyde
CID 131052824
4-bromo-6-fluoro-3-methyl-2-nitroaniline
CID 130562796
1-bromo-5-fluoro-4-iodo-2-methyl-3-nitrobenzene
CID 87222672
3-amino-5-bromo-2,4-dimethylbenzaldehyde
CID 129108724
5-bromo-3,4-difluoro-2-hydroxybenzaldehyde
CID 53485944
5-bromo-2-hydroxy-3-methylbenzaldehyde
CID 2757016

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-hydroxy-4-methyl-3-nitrobenzaldehyde?
The IUPAC name of 5-bromo-2-hydroxy-4-methyl-3-nitrobenzaldehyde (CID 7172106) is 5-bromo-2-hydroxy-4-methyl-3-nitrobenzaldehyde.
What is the SMILES notation for 5-bromo-2-hydroxy-4-methyl-3-nitrobenzaldehyde?
The canonical SMILES for 5-bromo-2-hydroxy-4-methyl-3-nitrobenzaldehyde is Cc1c(Br)cc(C=O)c(O)c1[N+](=O)[O-].
What is the InChIKey of 5-bromo-2-hydroxy-4-methyl-3-nitrobenzaldehyde?
The InChIKey is GFWKCJLASBDIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrNO4/c1-4-6(9)2-5(3-11)8(12)7(4)10(13)14/h2-3,12H,1H3.
What are the key properties of 5-bromo-2-hydroxy-4-methyl-3-nitrobenzaldehyde?
5-bromo-2-hydroxy-4-methyl-3-nitrobenzaldehyde has a molecular weight of 260.04 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-hydroxy-4-methyl-3-nitrobenzaldehyde is sourced from PubChem (CID 7172106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).