2-bromo-5-nitrobenzaldehyde

C7H4BrNO3 — CID 11138942

IUPAC2-bromo-5-nitrobenzaldehyde
SMILESO=Cc1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C7H4BrNO3/c8-7-2-1-6(9(11)12)3-5(7)4-10/h1-4H
InChIKeyLJASZNNBVOTAAN-UHFFFAOYSA-N
MW230.02 g/mol
LogP2.17
Rot. Bonds2

About 2-bromo-5-nitrobenzaldehyde

2-bromo-5-nitrobenzaldehyde (PubChem CID 11138942) has the molecular formula C7H4BrNO3 and a molecular weight of 230.02 g/mol. Its IUPAC name is 2-bromo-5-nitrobenzaldehyde.

Molecular Properties

Compound Name2-bromo-5-nitrobenzaldehyde
PubChem CID11138942
Molecular FormulaC7H4BrNO3
Molecular Weight230.02 g/mol
Exact Mass228.94
IUPAC Name2-bromo-5-nitrobenzaldehyde
SMILESO=Cc1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C7H4BrNO3/c8-7-2-1-6(9(11)12)3-5(7)4-10/h1-4H
InChIKeyLJASZNNBVOTAAN-UHFFFAOYSA-N
XLogP2.17
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.02
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

3-Nitrobenzaldehyde
CID 7449
5-Bromo-2-nitrobenzaldehyde
CID 97233
1-(4-Bromo-3-nitrophenyl)ethan-1-one
CID 87737
2-Bromo-1-(3-nitrophenyl)ethan-1-one
CID 75213
4-Fluoro-3-nitrobenzaldehyde
CID 598129
4-Bromo-2-nitrobenzaldehyde
CID 608099
4-Bromo-3-nitrobenzaldehyde
CID 808792
2-Fluoro-5-nitrobenzaldehyde
CID 2734770
2-Bromo-3-nitrobenzamide
CID 247572
2-Fluoro-3-nitrobenzaldehyde
CID 10487325
3-Fluoro-5-nitrobenzaldehyde
CID 13640590
2-Bromo-6-nitrobenzaldehyde
CID 15063174

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-nitrobenzaldehyde?
The IUPAC name of 2-bromo-5-nitrobenzaldehyde (CID 11138942) is 2-bromo-5-nitrobenzaldehyde.
What is the SMILES notation for 2-bromo-5-nitrobenzaldehyde?
The canonical SMILES for 2-bromo-5-nitrobenzaldehyde is O=Cc1cc([N+](=O)[O-])ccc1Br.
What is the InChIKey of 2-bromo-5-nitrobenzaldehyde?
The InChIKey is LJASZNNBVOTAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrNO3/c8-7-2-1-6(9(11)12)3-5(7)4-10/h1-4H.
What are the key properties of 2-bromo-5-nitrobenzaldehyde?
2-bromo-5-nitrobenzaldehyde has a molecular weight of 230.02 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-nitrobenzaldehyde is sourced from PubChem (CID 11138942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).