methyl 5-bromo-2-chloro-4-isocyanobenzoate

C9H5BrClNO2 — CID 153494588

IUPACmethyl 5-bromo-2-chloro-4-isocyanobenzoate
SMILES[C-]#[N+]c1cc(Cl)c(C(=O)OC)cc1Br
InChIInChI=1S/C9H5BrClNO2/c1-12-8-4-7(11)5(3-6(8)10)9(13)14-2/h3-4H,2H3
InChIKeyGBYHFDPZRIEXMS-UHFFFAOYSA-N
MW274.50 g/mol
LogP3.44
Rot. Bonds1

About methyl 5-bromo-2-chloro-4-isocyanobenzoate

methyl 5-bromo-2-chloro-4-isocyanobenzoate (PubChem CID 153494588) has the molecular formula C9H5BrClNO2 and a molecular weight of 274.50 g/mol. Its IUPAC name is methyl 5-bromo-2-chloro-4-isocyanobenzoate.

Molecular Properties

Compound Namemethyl 5-bromo-2-chloro-4-isocyanobenzoate
PubChem CID153494588
Molecular FormulaC9H5BrClNO2
Molecular Weight274.50 g/mol
Exact Mass272.92
IUPAC Namemethyl 5-bromo-2-chloro-4-isocyanobenzoate
SMILES[C-]#[N+]c1cc(Cl)c(C(=O)OC)cc1Br
InChIInChI=1S/C9H5BrClNO2/c1-12-8-4-7(11)5(3-6(8)10)9(13)14-2/h3-4H,2H3
InChIKeyGBYHFDPZRIEXMS-UHFFFAOYSA-N
XLogP3.44
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.50
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-chloro-4-isocyanobenzoate?
The IUPAC name of methyl 5-bromo-2-chloro-4-isocyanobenzoate (CID 153494588) is methyl 5-bromo-2-chloro-4-isocyanobenzoate.
What is the SMILES notation for methyl 5-bromo-2-chloro-4-isocyanobenzoate?
The canonical SMILES for methyl 5-bromo-2-chloro-4-isocyanobenzoate is [C-]#[N+]c1cc(Cl)c(C(=O)OC)cc1Br.
What is the InChIKey of methyl 5-bromo-2-chloro-4-isocyanobenzoate?
The InChIKey is GBYHFDPZRIEXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrClNO2/c1-12-8-4-7(11)5(3-6(8)10)9(13)14-2/h3-4H,2H3.
What are the key properties of methyl 5-bromo-2-chloro-4-isocyanobenzoate?
methyl 5-bromo-2-chloro-4-isocyanobenzoate has a molecular weight of 274.50 g/mol, XLogP of 3.44, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-chloro-4-isocyanobenzoate is sourced from PubChem (CID 153494588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).