1-bromo-2-isocyanato-3,4-dimethyl-5-nitrobenzene

C9H7BrN2O3 — CID 169354663

IUPAC1-bromo-2-isocyanato-3,4-dimethyl-5-nitrobenzene
SMILESCc1c([N+](=O)[O-])cc(Br)c(N=C=O)c1C
InChIInChI=1S/C9H7BrN2O3/c1-5-6(2)9(11-4-13)7(10)3-8(5)12(14)15/h3H,1-2H3
InChIKeyYJORMZODFOOHKP-UHFFFAOYSA-N
MW271.07 g/mol
LogP2.94
Rot. Bonds2

About 1-bromo-2-isocyanato-3,4-dimethyl-5-nitrobenzene

1-bromo-2-isocyanato-3,4-dimethyl-5-nitrobenzene (PubChem CID 169354663) has the molecular formula C9H7BrN2O3 and a molecular weight of 271.07 g/mol. Its IUPAC name is 1-bromo-2-isocyanato-3,4-dimethyl-5-nitrobenzene.

Molecular Properties

Compound Name1-bromo-2-isocyanato-3,4-dimethyl-5-nitrobenzene
PubChem CID169354663
Molecular FormulaC9H7BrN2O3
Molecular Weight271.07 g/mol
Exact Mass269.96
IUPAC Name1-bromo-2-isocyanato-3,4-dimethyl-5-nitrobenzene
SMILESCc1c([N+](=O)[O-])cc(Br)c(N=C=O)c1C
InChIInChI=1S/C9H7BrN2O3/c1-5-6(2)9(11-4-13)7(10)3-8(5)12(14)15/h3H,1-2H3
InChIKeyYJORMZODFOOHKP-UHFFFAOYSA-N
XLogP2.94
TPSA72.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.07
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-bromo-2-isocyanato-3,4-dimethyl-5-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

1,5-dibromo-2-isocyanato-3-nitrobenzene
CID 169352232
2-isocyanato-5-methyl-1,3-dinitrobenzene
CID 169355114
6-bromo-2,3-dimethyl-4-nitroaniline
CID 71650966
1-bromo-2-isocyanato-3-nitrobenzene
CID 115044885
methyl N'-(6-bromo-2,3-dimethyl-4-nitrophenyl)-N-cyanocarbamimidothioate
CID 169363341
1,5-dibromo-2-chloro-4-isocyanato-3-methylbenzene
CID 169352191
1,3-dibromo-2-isocyanato-5-methylbenzene
CID 63109836
1-chloro-3-isocyanato-2-methyl-4-nitrobenzene
CID 171030197
2,6-dibromo-3-methyl-4-nitrophenol
CID 2769633
1-bromo-5-fluoro-2-isocyanato-4-nitrobenzene
CID 169353314
1-bromo-4-fluoro-2-isocyanato-3-nitrobenzene
CID 169355686
1-bromo-2,4,5-trinitrobenzene
CID 13333986

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-isocyanato-3,4-dimethyl-5-nitrobenzene?
The IUPAC name of 1-bromo-2-isocyanato-3,4-dimethyl-5-nitrobenzene (CID 169354663) is 1-bromo-2-isocyanato-3,4-dimethyl-5-nitrobenzene.
What is the SMILES notation for 1-bromo-2-isocyanato-3,4-dimethyl-5-nitrobenzene?
The canonical SMILES for 1-bromo-2-isocyanato-3,4-dimethyl-5-nitrobenzene is Cc1c([N+](=O)[O-])cc(Br)c(N=C=O)c1C.
What is the InChIKey of 1-bromo-2-isocyanato-3,4-dimethyl-5-nitrobenzene?
The InChIKey is YJORMZODFOOHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2O3/c1-5-6(2)9(11-4-13)7(10)3-8(5)12(14)15/h3H,1-2H3.
What are the key properties of 1-bromo-2-isocyanato-3,4-dimethyl-5-nitrobenzene?
1-bromo-2-isocyanato-3,4-dimethyl-5-nitrobenzene has a molecular weight of 271.07 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-isocyanato-3,4-dimethyl-5-nitrobenzene is sourced from PubChem (CID 169354663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).