4-bromo-1-isocyanato-2-methylbenzene

C8H6BrNO — CID 2735594

IUPAC4-bromo-1-isocyanato-2-methylbenzene
SMILESCc1cc(Br)ccc1N=C=O
InChIInChI=1S/C8H6BrNO/c1-6-4-7(9)2-3-8(6)10-5-11/h2-4H,1H3
InChIKeyNXAYRHQYINQHRF-UHFFFAOYSA-N
MW212.05 g/mol
LogP2.72
Rot. Bonds1

About 4-bromo-1-isocyanato-2-methylbenzene

4-bromo-1-isocyanato-2-methylbenzene (PubChem CID 2735594) has the molecular formula C8H6BrNO and a molecular weight of 212.05 g/mol. Its IUPAC name is 4-bromo-1-isocyanato-2-methylbenzene.

Molecular Properties

Compound Name4-bromo-1-isocyanato-2-methylbenzene
PubChem CID2735594
Molecular FormulaC8H6BrNO
Molecular Weight212.05 g/mol
Exact Mass210.96
IUPAC Name4-bromo-1-isocyanato-2-methylbenzene
SMILESCc1cc(Br)ccc1N=C=O
InChIInChI=1S/C8H6BrNO/c1-6-4-7(9)2-3-8(6)10-5-11/h2-4H,1H3
InChIKeyNXAYRHQYINQHRF-UHFFFAOYSA-N
XLogP2.72
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.05
LogP ≤ 52.72
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-1-isocyanato-2-methylbenzene?
The IUPAC name of 4-bromo-1-isocyanato-2-methylbenzene (CID 2735594) is 4-bromo-1-isocyanato-2-methylbenzene.
What is the SMILES notation for 4-bromo-1-isocyanato-2-methylbenzene?
The canonical SMILES for 4-bromo-1-isocyanato-2-methylbenzene is Cc1cc(Br)ccc1N=C=O.
What is the InChIKey of 4-bromo-1-isocyanato-2-methylbenzene?
The InChIKey is NXAYRHQYINQHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrNO/c1-6-4-7(9)2-3-8(6)10-5-11/h2-4H,1H3.
What are the key properties of 4-bromo-1-isocyanato-2-methylbenzene?
4-bromo-1-isocyanato-2-methylbenzene has a molecular weight of 212.05 g/mol, XLogP of 2.72, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-isocyanato-2-methylbenzene is sourced from PubChem (CID 2735594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).