4-bromo-2-chloro-1-(isocyanatomethyl)benzene

C8H5BrClNO — CID 117369004

IUPAC4-bromo-2-chloro-1-(isocyanatomethyl)benzene
SMILESO=C=NCc1ccc(Br)cc1Cl
InChIInChI=1S/C8H5BrClNO/c9-7-2-1-6(4-11-5-12)8(10)3-7/h1-3H,4H2
InChIKeyXTUYHNQXBHGZRD-UHFFFAOYSA-N
MW246.49 g/mol
LogP2.94
Rot. Bonds2

About 4-bromo-2-chloro-1-(isocyanatomethyl)benzene

4-bromo-2-chloro-1-(isocyanatomethyl)benzene (PubChem CID 117369004) has the molecular formula C8H5BrClNO and a molecular weight of 246.49 g/mol. Its IUPAC name is 4-bromo-2-chloro-1-(isocyanatomethyl)benzene.

Molecular Properties

Compound Name4-bromo-2-chloro-1-(isocyanatomethyl)benzene
PubChem CID117369004
Molecular FormulaC8H5BrClNO
Molecular Weight246.49 g/mol
Exact Mass244.92
IUPAC Name4-bromo-2-chloro-1-(isocyanatomethyl)benzene
SMILESO=C=NCc1ccc(Br)cc1Cl
InChIInChI=1S/C8H5BrClNO/c9-7-2-1-6(4-11-5-12)8(10)3-7/h1-3H,4H2
InChIKeyXTUYHNQXBHGZRD-UHFFFAOYSA-N
XLogP2.94
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.49
LogP ≤ 52.94
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-Bromobenzyl isocyanate
CID 4374617
1-Chloro-2-(isocyanatomethyl)benzene
CID 2733367
((4-Bromo-2-chlorophenyl)methyl)(methyl)amine
CID 22386925
(4-Bromo-2-chlorophenyl)methanamine
CID 25258775
1-(4-Bromo-2-chlorophenyl)methanamine hydrochloride
CID 53407889
1-Bromo-5-chloro-2-fluoro-4-(isocyanomethyl)benzene
CID 124012502
5-Bromo-1,3-dichloro-2-[fluoro(isocyano)methyl]benzene
CID 176846775
alpha-Chloro-3-bromobenzylisocyanate
CID 12164233
1-Bromo-2-chloro-4-[fluoro(isocyanato)methyl]benzene
CID 105515174
2-Bromo-1-chloro-4-[fluoro(isocyanato)methyl]benzene
CID 105515175
1-Bromo-2-chloro-4-(1-fluoro-1-isocyanatoethyl)benzene
CID 105520898
1-Bromo-2-chloro-4-[difluoro(isocyanato)methyl]benzene
CID 105523047

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloro-1-(isocyanatomethyl)benzene?
The IUPAC name of 4-bromo-2-chloro-1-(isocyanatomethyl)benzene (CID 117369004) is 4-bromo-2-chloro-1-(isocyanatomethyl)benzene.
What is the SMILES notation for 4-bromo-2-chloro-1-(isocyanatomethyl)benzene?
The canonical SMILES for 4-bromo-2-chloro-1-(isocyanatomethyl)benzene is O=C=NCc1ccc(Br)cc1Cl.
What is the InChIKey of 4-bromo-2-chloro-1-(isocyanatomethyl)benzene?
The InChIKey is XTUYHNQXBHGZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrClNO/c9-7-2-1-6(4-11-5-12)8(10)3-7/h1-3H,4H2.
What are the key properties of 4-bromo-2-chloro-1-(isocyanatomethyl)benzene?
4-bromo-2-chloro-1-(isocyanatomethyl)benzene has a molecular weight of 246.49 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chloro-1-(isocyanatomethyl)benzene is sourced from PubChem (CID 117369004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).