1-(5-bromo-2-isocyanatophenyl)ethanone

C9H6BrNO2 — CID 169352134

IUPAC1-(5-bromo-2-isocyanatophenyl)ethanone
SMILESCC(=O)c1cc(Br)ccc1N=C=O
InChIInChI=1S/C9H6BrNO2/c1-6(13)8-4-7(10)2-3-9(8)11-5-12/h2-4H,1H3
InChIKeyQVNMAUKABLICBJ-UHFFFAOYSA-N
MW240.06 g/mol
LogP2.62
Rot. Bonds2

About 1-(5-bromo-2-isocyanatophenyl)ethanone

1-(5-bromo-2-isocyanatophenyl)ethanone (PubChem CID 169352134) has the molecular formula C9H6BrNO2 and a molecular weight of 240.06 g/mol. Its IUPAC name is 1-(5-bromo-2-isocyanatophenyl)ethanone.

Molecular Properties

Compound Name1-(5-bromo-2-isocyanatophenyl)ethanone
PubChem CID169352134
Molecular FormulaC9H6BrNO2
Molecular Weight240.06 g/mol
Exact Mass238.96
IUPAC Name1-(5-bromo-2-isocyanatophenyl)ethanone
SMILESCC(=O)c1cc(Br)ccc1N=C=O
InChIInChI=1S/C9H6BrNO2/c1-6(13)8-4-7(10)2-3-9(8)11-5-12/h2-4H,1H3
InChIKeyQVNMAUKABLICBJ-UHFFFAOYSA-N
XLogP2.62
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.06
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-bromophenyl)-(2-isocyanatophenyl)methanone
CID 71481784
1-(5-bromo-2-methoxyphenyl)ethanone
CID 2757029
tert-butyl 3-(2-acetyl-4-bromophenyl)imino-2-cyanopropanoate
CID 91506221
1-(5-bromo-2-propan-2-yloxyphenyl)ethanone
CID 60643994
5-bromo-2-isocyanato-1-benzofuran
CID 83824561
1-[5-bromo-2-(4-bromophenoxy)phenyl]ethanone
CID 82966680
N-(2-acetyl-4-bromophenyl)-2,2-dimethylpropanamide
CID 11289508
1-[2-(4-bromo-2-methylphenyl)-4-methylpyrimidin-5-yl]ethanone
CID 103083927
2-bromo-1,3-diisocyanatobenzene;ethane
CID 159499230
1-[5-bromo-2-[methyl(propyl)amino]phenyl]ethanone
CID 82967352
1-(2,5-dibromophenyl)ethanone;(E)-4-(2,5-dibromophenyl)-4-oxobut-2-enoic acid
CID 163912227
(2-acetyl-4-bromophenyl) ethyl carbonate
CID 53429860

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-isocyanatophenyl)ethanone?
The IUPAC name of 1-(5-bromo-2-isocyanatophenyl)ethanone (CID 169352134) is 1-(5-bromo-2-isocyanatophenyl)ethanone.
What is the SMILES notation for 1-(5-bromo-2-isocyanatophenyl)ethanone?
The canonical SMILES for 1-(5-bromo-2-isocyanatophenyl)ethanone is CC(=O)c1cc(Br)ccc1N=C=O.
What is the InChIKey of 1-(5-bromo-2-isocyanatophenyl)ethanone?
The InChIKey is QVNMAUKABLICBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrNO2/c1-6(13)8-4-7(10)2-3-9(8)11-5-12/h2-4H,1H3.
What are the key properties of 1-(5-bromo-2-isocyanatophenyl)ethanone?
1-(5-bromo-2-isocyanatophenyl)ethanone has a molecular weight of 240.06 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-isocyanatophenyl)ethanone is sourced from PubChem (CID 169352134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).