bromomethylbenzene;isocyanic acid

C9H9BrN2O2 — CID 87285405

IUPACbromomethylbenzene;isocyanic acid
SMILESBrCc1ccccc1.N=C=O.N=C=O
InChIInChI=1S/C7H7Br.2CHNO/c8-6-7-4-2-1-3-5-7;2*2-1-3/h1-5H,6H2;2*2H
InChIKeyAQOWFAPGUVVTTD-UHFFFAOYSA-N
MW257.09 g/mol
LogP2.38
Rot. Bonds1

About bromomethylbenzene;isocyanic acid

bromomethylbenzene;isocyanic acid (PubChem CID 87285405) has the molecular formula C9H9BrN2O2 and a molecular weight of 257.09 g/mol. Its IUPAC name is bromomethylbenzene;isocyanic acid.

Molecular Properties

Compound Namebromomethylbenzene;isocyanic acid
PubChem CID87285405
Molecular FormulaC9H9BrN2O2
Molecular Weight257.09 g/mol
Exact Mass255.98
IUPAC Namebromomethylbenzene;isocyanic acid
SMILESBrCc1ccccc1.N=C=O.N=C=O
InChIInChI=1S/C7H7Br.2CHNO/c8-6-7-4-2-1-3-5-7;2*2-1-3/h1-5H,6H2;2*2H
InChIKeyAQOWFAPGUVVTTD-UHFFFAOYSA-N
XLogP2.38
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.09
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

benzylbenzene;isocyanic acid
CID 172862527
1,1'-biphenyl;bromomethylbenzene
CID 18398670
lithium;benzylbenzene;hydride;isocyanic acid
CID 173310633
bromomethylbenzene;phenol
CID 67440564
bromomethylbenzene;diphenylmethanone
CID 159613438
isocyanic acid;propylbenzene
CID 87313673
1-(bromomethyl)-4-ethylbenzene;ethylbenzene
CID 157176611
bromomethylbenzene;pyrrole-2,5-dione
CID 175314529
bromomethylbenzene;methyl formate
CID 170165460
1,1'-biphenyl;1-(bromomethyl)-4-phenylbenzene
CID 174560327
isocyanic acid;3-phenylpropan-1-ol
CID 174947619
benzene;isocyanic acid
CID 173039584

Frequently Asked Questions

What is the IUPAC name of bromomethylbenzene;isocyanic acid?
The IUPAC name of bromomethylbenzene;isocyanic acid (CID 87285405) is bromomethylbenzene;isocyanic acid.
What is the SMILES notation for bromomethylbenzene;isocyanic acid?
The canonical SMILES for bromomethylbenzene;isocyanic acid is BrCc1ccccc1.N=C=O.N=C=O.
What is the InChIKey of bromomethylbenzene;isocyanic acid?
The InChIKey is AQOWFAPGUVVTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7Br.2CHNO/c8-6-7-4-2-1-3-5-7;2*2-1-3/h1-5H,6H2;2*2H.
What are the key properties of bromomethylbenzene;isocyanic acid?
bromomethylbenzene;isocyanic acid has a molecular weight of 257.09 g/mol, XLogP of 2.38, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bromomethylbenzene;isocyanic acid is sourced from PubChem (CID 87285405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).