methyl 4-bromo-2-(1-isocyanoethenyl)benzoate

C11H8BrNO2 — CID 176795412

IUPACmethyl 4-bromo-2-(1-isocyanoethenyl)benzoate
SMILES[C-]#[N+]C(=C)c1cc(Br)ccc1C(=O)OC
InChIInChI=1S/C11H8BrNO2/c1-7(13-2)10-6-8(12)4-5-9(10)11(14)15-3/h4-6H,1H2,3H3
InChIKeyBNODRSKCZZBVNI-UHFFFAOYSA-N
MW266.09 g/mol
LogP3.13
Rot. Bonds2

About methyl 4-bromo-2-(1-isocyanoethenyl)benzoate

methyl 4-bromo-2-(1-isocyanoethenyl)benzoate (PubChem CID 176795412) has the molecular formula C11H8BrNO2 and a molecular weight of 266.09 g/mol. Its IUPAC name is methyl 4-bromo-2-(1-isocyanoethenyl)benzoate.

Molecular Properties

Compound Namemethyl 4-bromo-2-(1-isocyanoethenyl)benzoate
PubChem CID176795412
Molecular FormulaC11H8BrNO2
Molecular Weight266.09 g/mol
Exact Mass264.97
IUPAC Namemethyl 4-bromo-2-(1-isocyanoethenyl)benzoate
SMILES[C-]#[N+]C(=C)c1cc(Br)ccc1C(=O)OC
InChIInChI=1S/C11H8BrNO2/c1-7(13-2)10-6-8(12)4-5-9(10)11(14)15-3/h4-6H,1H2,3H3
InChIKeyBNODRSKCZZBVNI-UHFFFAOYSA-N
XLogP3.13
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.09
LogP ≤ 53.13
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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Related Compounds

methyl 4-bromo-2-(1-cyanoethenyl)benzoate
CID 163371701
methyl 4-bromo-2-(2-bromopropanoyl)benzoate
CID 134649731
methyl 4-bromo-2-(2-chloropropanoyl)benzoate
CID 134648660
methyl 2-amino-5-bromobenzoate;hydrobromide
CID 162716594
(5-bromo-2-methoxycarbonylphenyl)-methoxyazanium
CID 143032379
methyl 4-bromo-2-ethenoxybenzoate
CID 135381779
methyl 2-(aminomethyl)-5-bromobenzoate
CID 44828923
methyl 2-[bis(2-methylpropyl)carbamoyl]-5-bromobenzoate
CID 176716063
methyl 2-(aminomethyl)-5-bromobenzoate;hydrochloride
CID 86280419
methyl 5-bromo-2-(trideuteriomethylamino)benzoate
CID 155292068
4-bromo-2-(1-methoxyethenyl)-1-methylbenzene
CID 146980041
methyl 2-(2-aminoethyl)-5-bromobenzoate
CID 44828922

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-2-(1-isocyanoethenyl)benzoate?
The IUPAC name of methyl 4-bromo-2-(1-isocyanoethenyl)benzoate (CID 176795412) is methyl 4-bromo-2-(1-isocyanoethenyl)benzoate.
What is the SMILES notation for methyl 4-bromo-2-(1-isocyanoethenyl)benzoate?
The canonical SMILES for methyl 4-bromo-2-(1-isocyanoethenyl)benzoate is [C-]#[N+]C(=C)c1cc(Br)ccc1C(=O)OC.
What is the InChIKey of methyl 4-bromo-2-(1-isocyanoethenyl)benzoate?
The InChIKey is BNODRSKCZZBVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNO2/c1-7(13-2)10-6-8(12)4-5-9(10)11(14)15-3/h4-6H,1H2,3H3.
What are the key properties of methyl 4-bromo-2-(1-isocyanoethenyl)benzoate?
methyl 4-bromo-2-(1-isocyanoethenyl)benzoate has a molecular weight of 266.09 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-2-(1-isocyanoethenyl)benzoate is sourced from PubChem (CID 176795412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).