1-bromo-2,3,5-trimethyl-4-nitrobenzene

C9H10BrNO2 — CID 175398096

IUPAC1-bromo-2,3,5-trimethyl-4-nitrobenzene
SMILESCc1cc(Br)c(C)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C9H10BrNO2/c1-5-4-8(10)6(2)7(3)9(5)11(12)13/h4H,1-3H3
InChIKeyGNPFTLWIJVAWRQ-UHFFFAOYSA-N
MW244.09 g/mol
LogP3.28
Rot. Bonds1

About 1-bromo-2,3,5-trimethyl-4-nitrobenzene

1-bromo-2,3,5-trimethyl-4-nitrobenzene (PubChem CID 175398096) has the molecular formula C9H10BrNO2 and a molecular weight of 244.09 g/mol. Its IUPAC name is 1-bromo-2,3,5-trimethyl-4-nitrobenzene.

Molecular Properties

Compound Name1-bromo-2,3,5-trimethyl-4-nitrobenzene
PubChem CID175398096
Molecular FormulaC9H10BrNO2
Molecular Weight244.09 g/mol
Exact Mass242.99
IUPAC Name1-bromo-2,3,5-trimethyl-4-nitrobenzene
SMILESCc1cc(Br)c(C)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C9H10BrNO2/c1-5-4-8(10)6(2)7(3)9(5)11(12)13/h4H,1-3H3
InChIKeyGNPFTLWIJVAWRQ-UHFFFAOYSA-N
XLogP3.28
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.09
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-bromo-2,3,5-trimethyl-4-nitrobenzene 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-bromo-3,5-dimethyl-4-nitroaniline
CID 139035534
5-bromo-1-(bromomethyl)-3-methyl-2-nitrobenzene
CID 131076822
1-bromo-5-methoxy-3-methyl-2-nitrobenzene
CID 86107754
4-bromo-6-fluoro-3-methyl-2-nitroaniline
CID 130562796
1-bromo-5-fluoro-4-iodo-2-methyl-3-nitrobenzene
CID 87222672
8-bromo-6-methyl-5-nitroisoquinoline
CID 125455396
5-iodo-1,3-dimethyl-2-nitrobenzene
CID 11311944
1,3,5-trimethyl-2-nitro-4-(trifluoromethyl)benzene
CID 121234506
(2,4,6-trimethyl-3-nitrophenyl)hydrazine
CID 21431975
5-bromo-2-hydroxy-4-methyl-3-nitrobenzaldehyde
CID 7172106
2,4-dimethyl-3-nitrobenzenesulfonamide
CID 118990328
1-(bromomethyl)-5-fluoro-3-methyl-2-nitrobenzene
CID 131170419

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,3,5-trimethyl-4-nitrobenzene?
The IUPAC name of 1-bromo-2,3,5-trimethyl-4-nitrobenzene (CID 175398096) is 1-bromo-2,3,5-trimethyl-4-nitrobenzene.
What is the SMILES notation for 1-bromo-2,3,5-trimethyl-4-nitrobenzene?
The canonical SMILES for 1-bromo-2,3,5-trimethyl-4-nitrobenzene is Cc1cc(Br)c(C)c(C)c1[N+](=O)[O-].
What is the InChIKey of 1-bromo-2,3,5-trimethyl-4-nitrobenzene?
The InChIKey is GNPFTLWIJVAWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO2/c1-5-4-8(10)6(2)7(3)9(5)11(12)13/h4H,1-3H3.
What are the key properties of 1-bromo-2,3,5-trimethyl-4-nitrobenzene?
1-bromo-2,3,5-trimethyl-4-nitrobenzene has a molecular weight of 244.09 g/mol, XLogP of 3.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,3,5-trimethyl-4-nitrobenzene is sourced from PubChem (CID 175398096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).