1-bromoethylbenzene;isocyanic acid

C9H10BrNO — CID 154983763

IUPAC1-bromoethylbenzene;isocyanic acid
SMILESCC(Br)c1ccccc1.N=C=O
InChIInChI=1S/C8H9Br.CHNO/c1-7(9)8-5-3-2-4-6-8;2-1-3/h2-7H,1H3;2H
InChIKeySISSFPQUCRQWDD-UHFFFAOYSA-N
MW228.09 g/mol
LogP3.04
Rot. Bonds1

About 1-bromoethylbenzene;isocyanic acid

1-bromoethylbenzene;isocyanic acid (PubChem CID 154983763) has the molecular formula C9H10BrNO and a molecular weight of 228.09 g/mol. Its IUPAC name is 1-bromoethylbenzene;isocyanic acid.

Molecular Properties

Compound Name1-bromoethylbenzene;isocyanic acid
PubChem CID154983763
Molecular FormulaC9H10BrNO
Molecular Weight228.09 g/mol
Exact Mass226.99
IUPAC Name1-bromoethylbenzene;isocyanic acid
SMILESCC(Br)c1ccccc1.N=C=O
InChIInChI=1S/C8H9Br.CHNO/c1-7(9)8-5-3-2-4-6-8;2-1-3/h2-7H,1H3;2H
InChIKeySISSFPQUCRQWDD-UHFFFAOYSA-N
XLogP3.04
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.09
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1-bromoethylbenzene
CID 11454
isocyanic acid;1-phenylethylbenzene
CID 172750897
benzhydrylbenzene;isocyanic acid
CID 172798878
dichloromethylbenzene;isocyanic acid
CID 88815786
dichloromethylbenzene;isocyanic acid
CID 88845451
1-[(1S)-1-bromoethyl]-4-propan-2-ylbenzene
CID 94675608
isocyanic acid;methane;toluene
CID 175045827
[chloro(phenyl)methyl]benzene;isocyanic acid;2-phenylpropan-2-ylbenzene
CID 173413700
benzene;isocyanic acid
CID 173039584
[(1S)-1-isocyanatoethyl]benzene
CID 2724173
carbon dioxide;N-methyl-1-phenylethanamine
CID 91452394
diphenyl(1-phenylethyl)silane
CID 71360707

Frequently Asked Questions

What is the IUPAC name of 1-bromoethylbenzene;isocyanic acid?
The IUPAC name of 1-bromoethylbenzene;isocyanic acid (CID 154983763) is 1-bromoethylbenzene;isocyanic acid.
What is the SMILES notation for 1-bromoethylbenzene;isocyanic acid?
The canonical SMILES for 1-bromoethylbenzene;isocyanic acid is CC(Br)c1ccccc1.N=C=O.
What is the InChIKey of 1-bromoethylbenzene;isocyanic acid?
The InChIKey is SISSFPQUCRQWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Br.CHNO/c1-7(9)8-5-3-2-4-6-8;2-1-3/h2-7H,1H3;2H.
What are the key properties of 1-bromoethylbenzene;isocyanic acid?
1-bromoethylbenzene;isocyanic acid has a molecular weight of 228.09 g/mol, XLogP of 3.04, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromoethylbenzene;isocyanic acid is sourced from PubChem (CID 154983763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).