2-bromo-1-fluoro-4-isocyanato-3-methylbenzene

C8H5BrFNO — CID 169355399

IUPAC2-bromo-1-fluoro-4-isocyanato-3-methylbenzene
SMILESCc1c(N=C=O)ccc(F)c1Br
InChIInChI=1S/C8H5BrFNO/c1-5-7(11-4-12)3-2-6(10)8(5)9/h2-3H,1H3
InChIKeyHMJDZMNNRKDQHB-UHFFFAOYSA-N
MW230.04 g/mol
LogP2.86
Rot. Bonds1

About 2-bromo-1-fluoro-4-isocyanato-3-methylbenzene

2-bromo-1-fluoro-4-isocyanato-3-methylbenzene (PubChem CID 169355399) has the molecular formula C8H5BrFNO and a molecular weight of 230.04 g/mol. Its IUPAC name is 2-bromo-1-fluoro-4-isocyanato-3-methylbenzene.

Molecular Properties

Compound Name2-bromo-1-fluoro-4-isocyanato-3-methylbenzene
PubChem CID169355399
Molecular FormulaC8H5BrFNO
Molecular Weight230.04 g/mol
Exact Mass228.95
IUPAC Name2-bromo-1-fluoro-4-isocyanato-3-methylbenzene
SMILESCc1c(N=C=O)ccc(F)c1Br
InChIInChI=1S/C8H5BrFNO/c1-5-7(11-4-12)3-2-6(10)8(5)9/h2-3H,1H3
InChIKeyHMJDZMNNRKDQHB-UHFFFAOYSA-N
XLogP2.86
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.04
LogP ≤ 52.86
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 2-bromo-1-fluoro-4-isocyanato-3-methylbenzene?
The IUPAC name of 2-bromo-1-fluoro-4-isocyanato-3-methylbenzene (CID 169355399) is 2-bromo-1-fluoro-4-isocyanato-3-methylbenzene.
What is the SMILES notation for 2-bromo-1-fluoro-4-isocyanato-3-methylbenzene?
The canonical SMILES for 2-bromo-1-fluoro-4-isocyanato-3-methylbenzene is Cc1c(N=C=O)ccc(F)c1Br.
What is the InChIKey of 2-bromo-1-fluoro-4-isocyanato-3-methylbenzene?
The InChIKey is HMJDZMNNRKDQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrFNO/c1-5-7(11-4-12)3-2-6(10)8(5)9/h2-3H,1H3.
What are the key properties of 2-bromo-1-fluoro-4-isocyanato-3-methylbenzene?
2-bromo-1-fluoro-4-isocyanato-3-methylbenzene has a molecular weight of 230.04 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-fluoro-4-isocyanato-3-methylbenzene is sourced from PubChem (CID 169355399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).