methyl 2,3-dibromo-5-cyanobenzoate

C9H5Br2NO2 — CID 130775471

IUPACmethyl 2,3-dibromo-5-cyanobenzoate
SMILESCOC(=O)c1cc(C#N)cc(Br)c1Br
InChIInChI=1S/C9H5Br2NO2/c1-14-9(13)6-2-5(4-12)3-7(10)8(6)11/h2-3H,1H3
InChIKeyGHRCJMFTSNNRNE-UHFFFAOYSA-N
MW318.95 g/mol
LogP2.87
Rot. Bonds1

About methyl 2,3-dibromo-5-cyanobenzoate

methyl 2,3-dibromo-5-cyanobenzoate (PubChem CID 130775471) has the molecular formula C9H5Br2NO2 and a molecular weight of 318.95 g/mol. Its IUPAC name is methyl 2,3-dibromo-5-cyanobenzoate.

Molecular Properties

Compound Namemethyl 2,3-dibromo-5-cyanobenzoate
PubChem CID130775471
Molecular FormulaC9H5Br2NO2
Molecular Weight318.95 g/mol
Exact Mass316.87
IUPAC Namemethyl 2,3-dibromo-5-cyanobenzoate
SMILESCOC(=O)c1cc(C#N)cc(Br)c1Br
InChIInChI=1S/C9H5Br2NO2/c1-14-9(13)6-2-5(4-12)3-7(10)8(6)11/h2-3H,1H3
InChIKeyGHRCJMFTSNNRNE-UHFFFAOYSA-N
XLogP2.87
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.95
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-bromo-5-cyano-2-iodobenzoate
CID 121227845
methyl 2-bromo-5-cyano-3-(trifluoromethoxy)benzoate
CID 134645807
methyl 2-bromo-4-cyano-6-sulfanylbenzoate
CID 131010136
methyl 2-bromo-4-cyano-6-ethylbenzoate
CID 131265909
methyl 5-cyano-3-fluoro-2-methylbenzoate
CID 117283365
3-acetyl-5-bromo-4-methoxybenzonitrile
CID 171005505
5-cyano-2-methoxy-3-methoxycarbonylbenzoic acid
CID 117100473
methyl 5-cyano-2-hydroxybenzoate
CID 10583428
methyl 2-chloro-5-cyanobenzoate
CID 16659388
methyl 5-amino-2-bromo-3-cyanobenzoate
CID 170626203
methyl 2-bromo-5-carbamothioylbenzoate;methyl 2-bromo-5-cyanobenzoate
CID 161062378
methyl 5-cyano-2-(hydroxymethyl)-3-methylbenzoate
CID 131589844

Frequently Asked Questions

What is the IUPAC name of methyl 2,3-dibromo-5-cyanobenzoate?
The IUPAC name of methyl 2,3-dibromo-5-cyanobenzoate (CID 130775471) is methyl 2,3-dibromo-5-cyanobenzoate.
What is the SMILES notation for methyl 2,3-dibromo-5-cyanobenzoate?
The canonical SMILES for methyl 2,3-dibromo-5-cyanobenzoate is COC(=O)c1cc(C#N)cc(Br)c1Br.
What is the InChIKey of methyl 2,3-dibromo-5-cyanobenzoate?
The InChIKey is GHRCJMFTSNNRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Br2NO2/c1-14-9(13)6-2-5(4-12)3-7(10)8(6)11/h2-3H,1H3.
What are the key properties of methyl 2,3-dibromo-5-cyanobenzoate?
methyl 2,3-dibromo-5-cyanobenzoate has a molecular weight of 318.95 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-dibromo-5-cyanobenzoate is sourced from PubChem (CID 130775471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).