methyl 4-bromo-3-isocyanatobenzoate

C9H6BrNO3 — CID 169352096

IUPACmethyl 4-bromo-3-isocyanatobenzoate
SMILESCOC(=O)c1ccc(Br)c(N=C=O)c1
InChIInChI=1S/C9H6BrNO3/c1-14-9(13)6-2-3-7(10)8(4-6)11-5-12/h2-4H,1H3
InChIKeyXCKBDLNCOINVDF-UHFFFAOYSA-N
MW256.06 g/mol
LogP2.20
Rot. Bonds2

About methyl 4-bromo-3-isocyanatobenzoate

methyl 4-bromo-3-isocyanatobenzoate (PubChem CID 169352096) has the molecular formula C9H6BrNO3 and a molecular weight of 256.06 g/mol. Its IUPAC name is methyl 4-bromo-3-isocyanatobenzoate.

Molecular Properties

Compound Namemethyl 4-bromo-3-isocyanatobenzoate
PubChem CID169352096
Molecular FormulaC9H6BrNO3
Molecular Weight256.06 g/mol
Exact Mass254.95
IUPAC Namemethyl 4-bromo-3-isocyanatobenzoate
SMILESCOC(=O)c1ccc(Br)c(N=C=O)c1
InChIInChI=1S/C9H6BrNO3/c1-14-9(13)6-2-3-7(10)8(4-6)11-5-12/h2-4H,1H3
InChIKeyXCKBDLNCOINVDF-UHFFFAOYSA-N
XLogP2.20
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.06
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-tert-butyl-3,5-diisocyanatobenzoate
CID 163706927
methyl 3-(diethylamino)-4-isocyanatobenzoate
CID 169352498
methyl 3-isocyanatobenzoate
CID 2733366
dimethyl 3-isocyanato-1-benzothiophene-2,5-dicarboxylate
CID 10541580
ethane;methyl 3-bromo-4-hydroxybenzoate
CID 143655068
methyl 3,4-bis(methylideneamino)benzoate
CID 123145424
methyl 4-bromo-3-(methoxymethyl)benzoate
CID 58554220
methyl 4-bromo-3-(diethylaminomethyl)benzoate
CID 169410385
methyl 4-bromo-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate
CID 170966297
methyl 4-bromo-3-formamidobenzoate
CID 122687075
methyl 4-bromo-3-ethylsulfinamoylbenzoate
CID 155115477
methyl 3-bromo-4-(dimethylaminomethylideneamino)benzoate
CID 177254456

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-3-isocyanatobenzoate?
The IUPAC name of methyl 4-bromo-3-isocyanatobenzoate (CID 169352096) is methyl 4-bromo-3-isocyanatobenzoate.
What is the SMILES notation for methyl 4-bromo-3-isocyanatobenzoate?
The canonical SMILES for methyl 4-bromo-3-isocyanatobenzoate is COC(=O)c1ccc(Br)c(N=C=O)c1.
What is the InChIKey of methyl 4-bromo-3-isocyanatobenzoate?
The InChIKey is XCKBDLNCOINVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrNO3/c1-14-9(13)6-2-3-7(10)8(4-6)11-5-12/h2-4H,1H3.
What are the key properties of methyl 4-bromo-3-isocyanatobenzoate?
methyl 4-bromo-3-isocyanatobenzoate has a molecular weight of 256.06 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-3-isocyanatobenzoate is sourced from PubChem (CID 169352096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).