2-acetyl-3-bromo-6-nitrobenzaldehyde

C9H6BrNO4 — CID 171003778

IUPAC2-acetyl-3-bromo-6-nitrobenzaldehyde
SMILESCC(=O)c1c(Br)ccc([N+](=O)[O-])c1C=O
InChIInChI=1S/C9H6BrNO4/c1-5(13)9-6(4-12)8(11(14)15)3-2-7(9)10/h2-4H,1H3
InChIKeyNUEHPZJPNSMQJZ-UHFFFAOYSA-N
MW272.05 g/mol
LogP2.37
Rot. Bonds3

About 2-acetyl-3-bromo-6-nitrobenzaldehyde

2-acetyl-3-bromo-6-nitrobenzaldehyde (PubChem CID 171003778) has the molecular formula C9H6BrNO4 and a molecular weight of 272.05 g/mol. Its IUPAC name is 2-acetyl-3-bromo-6-nitrobenzaldehyde.

Molecular Properties

Compound Name2-acetyl-3-bromo-6-nitrobenzaldehyde
PubChem CID171003778
Molecular FormulaC9H6BrNO4
Molecular Weight272.05 g/mol
Exact Mass270.95
IUPAC Name2-acetyl-3-bromo-6-nitrobenzaldehyde
SMILESCC(=O)c1c(Br)ccc([N+](=O)[O-])c1C=O
InChIInChI=1S/C9H6BrNO4/c1-5(13)9-6(4-12)8(11(14)15)3-2-7(9)10/h2-4H,1H3
InChIKeyNUEHPZJPNSMQJZ-UHFFFAOYSA-N
XLogP2.37
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.05
LogP ≤ 52.37
H-Bond Donors ≤ 50
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'}

Analyze 2-acetyl-3-bromo-6-nitrobenzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-acetyl-3,6-dibromobenzaldehyde
CID 171008507
1-(6-bromo-2-chloro-3-nitrophenyl)ethanone
CID 131490838
1-(3,6-dibromo-2-nitrophenyl)ethanone
CID 171005207
2-acetyl-3-bromo-6-methoxybenzaldehyde
CID 171009062
methyl 2-formyl-6-methoxy-3-nitrobenzoate
CID 171023954
2-formyl-6-iodo-3-nitrobenzamide
CID 171016348
6-acetyl-2-iodo-3-nitrobenzaldehyde
CID 171017070
methyl 6-bromo-2-methyl-3-nitrobenzoate
CID 58919616
1-[2-bromo-6-nitro-3-(trifluoromethyl)phenyl]ethanone
CID 171003034
1-(3-bromo-6-fluoro-2-nitrophenyl)ethanone
CID 130895586
(E)-3-(3-bromo-2-fluoro-6-nitrophenyl)prop-2-enoic acid
CID 131611062
1-bromo-2-nitrobenzene;propan-2-one
CID 46911798

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-3-bromo-6-nitrobenzaldehyde?
The IUPAC name of 2-acetyl-3-bromo-6-nitrobenzaldehyde (CID 171003778) is 2-acetyl-3-bromo-6-nitrobenzaldehyde.
What is the SMILES notation for 2-acetyl-3-bromo-6-nitrobenzaldehyde?
The canonical SMILES for 2-acetyl-3-bromo-6-nitrobenzaldehyde is CC(=O)c1c(Br)ccc([N+](=O)[O-])c1C=O.
What is the InChIKey of 2-acetyl-3-bromo-6-nitrobenzaldehyde?
The InChIKey is NUEHPZJPNSMQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrNO4/c1-5(13)9-6(4-12)8(11(14)15)3-2-7(9)10/h2-4H,1H3.
What are the key properties of 2-acetyl-3-bromo-6-nitrobenzaldehyde?
2-acetyl-3-bromo-6-nitrobenzaldehyde has a molecular weight of 272.05 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-3-bromo-6-nitrobenzaldehyde is sourced from PubChem (CID 171003778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).