4-bromo-2-methyl-5-nitrobenzaldehyde

C8H6BrNO3 — CID 22931299

IUPAC4-bromo-2-methyl-5-nitrobenzaldehyde
SMILESCc1cc(Br)c([N+](=O)[O-])cc1C=O
InChIInChI=1S/C8H6BrNO3/c1-5-2-7(9)8(10(12)13)3-6(5)4-11/h2-4H,1H3
InChIKeyBOCKCHHCYWRZGM-UHFFFAOYSA-N
MW244.04 g/mol
LogP2.48
Rot. Bonds2

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

4-bromo-2-methyl-5-nitrobenzaldehyde (PubChem CID 22931299) has the molecular formula C8H6BrNO3 and a molecular weight of 244.04 g/mol. Its IUPAC name is 4-bromo-2-methyl-5-nitrobenzaldehyde.

Molecular Properties

Compound Name4-bromo-2-methyl-5-nitrobenzaldehyde
PubChem CID22931299
Molecular FormulaC8H6BrNO3
Molecular Weight244.04 g/mol
Exact Mass242.95
IUPAC Name4-bromo-2-methyl-5-nitrobenzaldehyde
SMILESCc1cc(Br)c([N+](=O)[O-])cc1C=O
InChIInChI=1S/C8H6BrNO3/c1-5-2-7(9)8(10(12)13)3-6(5)4-11/h2-4H,1H3
InChIKeyBOCKCHHCYWRZGM-UHFFFAOYSA-N
XLogP2.48
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.04
LogP ≤ 52.48
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

4-hydroxy-2-methyl-5-nitrobenzaldehyde
CID 86664213
4-bromo-N,N,2-trimethyl-5-nitroaniline
CID 118834303
2-amino-5-methyl-4-nitrobenzaldehyde
CID 20585942
1-bromo-2,4,5-trinitrobenzene
CID 13333986
methyl 2-(4-bromo-2-formyl-5-nitrophenyl)acetate
CID 171015081
6-bromo-1,3-benzodioxole-5-carbaldehyde;5-bromo-6-nitro-1,3-benzodioxole
CID 158841753
2,3-dihydroxy-4-methyl-5-nitrobenzaldehyde
CID 175215295
4-bromo-5-chloro-2-nitrobenzaldehyde
CID 15366549
4-bromo-3-nitrobenzaldehyde
CID 808792
3-(2,4-dimethyl-5-nitrophenyl)prop-2-enal
CID 169459631
4-(6-bromo-3-methoxy-2,4-dimethylphenyl)-2-methoxy-1,3-dimethyl-5-nitrobenzene
CID 86169618
sodium;5-bromo-4-methyl-2-nitrobenzaldehyde;(E)-2-(5-bromo-4-methyl-2-nitrophenyl)-N,N-dimethylethenamine;periodate
CID 159865598

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methyl-5-nitrobenzaldehyde?
The IUPAC name of 4-bromo-2-methyl-5-nitrobenzaldehyde (CID 22931299) is 4-bromo-2-methyl-5-nitrobenzaldehyde.
What is the SMILES notation for 4-bromo-2-methyl-5-nitrobenzaldehyde?
The canonical SMILES for 4-bromo-2-methyl-5-nitrobenzaldehyde is Cc1cc(Br)c([N+](=O)[O-])cc1C=O.
What is the InChIKey of 4-bromo-2-methyl-5-nitrobenzaldehyde?
The InChIKey is BOCKCHHCYWRZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrNO3/c1-5-2-7(9)8(10(12)13)3-6(5)4-11/h2-4H,1H3.
What are the key properties of 4-bromo-2-methyl-5-nitrobenzaldehyde?
4-bromo-2-methyl-5-nitrobenzaldehyde has a molecular weight of 244.04 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methyl-5-nitrobenzaldehyde is sourced from PubChem (CID 22931299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).