4-bromo-2-(isocyanatomethyl)-1-methylbenzene

C9H8BrNO — CID 12993772

IUPAC4-bromo-2-(isocyanatomethyl)-1-methylbenzene
SMILESCc1ccc(Br)cc1CN=C=O
InChIInChI=1S/C9H8BrNO/c1-7-2-3-9(10)4-8(7)5-11-6-12/h2-4H,5H2,1H3
InChIKeyUYWDHTPVUKMETD-UHFFFAOYSA-N
MW226.07 g/mol
LogP2.59
Rot. Bonds2

About 4-bromo-2-(isocyanatomethyl)-1-methylbenzene

4-bromo-2-(isocyanatomethyl)-1-methylbenzene (PubChem CID 12993772) has the molecular formula C9H8BrNO and a molecular weight of 226.07 g/mol. Its IUPAC name is 4-bromo-2-(isocyanatomethyl)-1-methylbenzene.

Molecular Properties

Compound Name4-bromo-2-(isocyanatomethyl)-1-methylbenzene
PubChem CID12993772
Molecular FormulaC9H8BrNO
Molecular Weight226.07 g/mol
Exact Mass224.98
IUPAC Name4-bromo-2-(isocyanatomethyl)-1-methylbenzene
SMILESCc1ccc(Br)cc1CN=C=O
InChIInChI=1S/C9H8BrNO/c1-7-2-3-9(10)4-8(7)5-11-6-12/h2-4H,5H2,1H3
InChIKeyUYWDHTPVUKMETD-UHFFFAOYSA-N
XLogP2.59
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.07
LogP ≤ 52.59
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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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(isocyanatomethyl)-1-methylbenzene?
The IUPAC name of 4-bromo-2-(isocyanatomethyl)-1-methylbenzene (CID 12993772) is 4-bromo-2-(isocyanatomethyl)-1-methylbenzene.
What is the SMILES notation for 4-bromo-2-(isocyanatomethyl)-1-methylbenzene?
The canonical SMILES for 4-bromo-2-(isocyanatomethyl)-1-methylbenzene is Cc1ccc(Br)cc1CN=C=O.
What is the InChIKey of 4-bromo-2-(isocyanatomethyl)-1-methylbenzene?
The InChIKey is UYWDHTPVUKMETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO/c1-7-2-3-9(10)4-8(7)5-11-6-12/h2-4H,5H2,1H3.
What are the key properties of 4-bromo-2-(isocyanatomethyl)-1-methylbenzene?
4-bromo-2-(isocyanatomethyl)-1-methylbenzene has a molecular weight of 226.07 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(isocyanatomethyl)-1-methylbenzene is sourced from PubChem (CID 12993772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).