5-bromo-1-chloro-2-isocyanato-3-methylbenzene

C8H5BrClNO — CID 2769627

IUPAC5-bromo-1-chloro-2-isocyanato-3-methylbenzene
SMILESCc1cc(Br)cc(Cl)c1N=C=O
InChIInChI=1S/C8H5BrClNO/c1-5-2-6(9)3-7(10)8(5)11-4-12/h2-3H,1H3
InChIKeyMBFMISAQCUPLSD-UHFFFAOYSA-N
MW246.49 g/mol
LogP3.38
Rot. Bonds1

About 5-bromo-1-chloro-2-isocyanato-3-methylbenzene

5-bromo-1-chloro-2-isocyanato-3-methylbenzene (PubChem CID 2769627) has the molecular formula C8H5BrClNO and a molecular weight of 246.49 g/mol. Its IUPAC name is 5-bromo-1-chloro-2-isocyanato-3-methylbenzene.

Molecular Properties

Compound Name5-bromo-1-chloro-2-isocyanato-3-methylbenzene
PubChem CID2769627
Molecular FormulaC8H5BrClNO
Molecular Weight246.49 g/mol
Exact Mass244.92
IUPAC Name5-bromo-1-chloro-2-isocyanato-3-methylbenzene
SMILESCc1cc(Br)cc(Cl)c1N=C=O
InChIInChI=1S/C8H5BrClNO/c1-5-2-6(9)3-7(10)8(5)11-4-12/h2-3H,1H3
InChIKeyMBFMISAQCUPLSD-UHFFFAOYSA-N
XLogP3.38
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.49
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

4-Bromo-2-chloro-6-methylaniline
CID 2769626
4-Bromo-2-chloro-6-(trifluoromethyl)aniline
CID 16217937
4-Bromo-2-chloro-6-methylaniline hydrochloride
CID 42960873
4-Bromo-2-chloro-3-fluoro-6-methylaniline
CID 116463587
4-Bromo-2-chloro-6-(fluoromethyl)aniline
CID 117980499
4-Bromo-6-chloro-3-fluoro-2-methylaniline
CID 155161684
4-Bromo-2-chloro-6-ethynylaniline
CID 130119230
4-Bromo-2-chloro-6-(trifluoromethyl)phenyl isothiocyanate
CID 39058249
2-[4-Bromo-2-chloro-6-(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine
CID 168601658
1-Bromo-3-chloro-2-isocyanato-5-(trifluoromethyl)benzene
CID 169352133
1-Bromo-5-chloro-2-isocyanato-3-(trifluoromethyl)benzene
CID 169352136
5-Bromo-1-chloro-2-isocyanato-3-(trifluoromethyl)benzene
CID 169352144

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-chloro-2-isocyanato-3-methylbenzene?
The IUPAC name of 5-bromo-1-chloro-2-isocyanato-3-methylbenzene (CID 2769627) is 5-bromo-1-chloro-2-isocyanato-3-methylbenzene.
What is the SMILES notation for 5-bromo-1-chloro-2-isocyanato-3-methylbenzene?
The canonical SMILES for 5-bromo-1-chloro-2-isocyanato-3-methylbenzene is Cc1cc(Br)cc(Cl)c1N=C=O.
What is the InChIKey of 5-bromo-1-chloro-2-isocyanato-3-methylbenzene?
The InChIKey is MBFMISAQCUPLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrClNO/c1-5-2-6(9)3-7(10)8(5)11-4-12/h2-3H,1H3.
What are the key properties of 5-bromo-1-chloro-2-isocyanato-3-methylbenzene?
5-bromo-1-chloro-2-isocyanato-3-methylbenzene has a molecular weight of 246.49 g/mol, XLogP of 3.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-chloro-2-isocyanato-3-methylbenzene is sourced from PubChem (CID 2769627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).