ethyl 6-bromo-3-cyano-2-(hydroxymethyl)benzoate

C11H10BrNO3 — CID 134650607

IUPACethyl 6-bromo-3-cyano-2-(hydroxymethyl)benzoate
SMILESCCOC(=O)c1c(Br)ccc(C#N)c1CO
InChIInChI=1S/C11H10BrNO3/c1-2-16-11(15)10-8(6-14)7(5-13)3-4-9(10)12/h3-4,14H,2,6H2,1H3
InChIKeyKTCQNUSXHITYBN-UHFFFAOYSA-N
MW284.11 g/mol
LogP1.99
Rot. Bonds3

About ethyl 6-bromo-3-cyano-2-(hydroxymethyl)benzoate

ethyl 6-bromo-3-cyano-2-(hydroxymethyl)benzoate (PubChem CID 134650607) has the molecular formula C11H10BrNO3 and a molecular weight of 284.11 g/mol. Its IUPAC name is ethyl 6-bromo-3-cyano-2-(hydroxymethyl)benzoate.

Molecular Properties

Compound Nameethyl 6-bromo-3-cyano-2-(hydroxymethyl)benzoate
PubChem CID134650607
Molecular FormulaC11H10BrNO3
Molecular Weight284.11 g/mol
Exact Mass282.98
IUPAC Nameethyl 6-bromo-3-cyano-2-(hydroxymethyl)benzoate
SMILESCCOC(=O)c1c(Br)ccc(C#N)c1CO
InChIInChI=1S/C11H10BrNO3/c1-2-16-11(15)10-8(6-14)7(5-13)3-4-9(10)12/h3-4,14H,2,6H2,1H3
InChIKeyKTCQNUSXHITYBN-UHFFFAOYSA-N
XLogP1.99
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.11
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 6-bromo-3-cyano-2-ethylbenzoate
CID 134650290
ethyl 2-(aminomethyl)-3-bromo-6-cyanobenzoate
CID 134650125
ethyl 3-cyano-2-(hydroxymethyl)-6-(trifluoromethyl)benzoate
CID 134644098
ethyl 3-chloro-6-cyano-2-(hydroxymethyl)benzoate
CID 134650956
ethyl 2-(bromomethyl)-3-cyano-6-methylbenzoate
CID 131504184
ethyl 6-cyano-3-(difluoromethyl)-2-(hydroxymethyl)benzoate
CID 134645280
ethyl 2-bromo-3-cyano-6-ethylbenzoate
CID 134650281
ethyl 2-[2-bromo-4-cyano-3-(hydroxymethyl)phenyl]acetate
CID 134638788
ethyl 2-(bromomethyl)-6-chloro-3-cyanobenzoate
CID 131474164
ethyl 6-cyano-2-hydroxy-3-(hydroxymethyl)benzoate
CID 134644813
ethyl 2-chloro-3-cyano-6-(hydroxymethyl)benzoate
CID 134650941
ethyl 3-chloro-4-cyano-2-(hydroxymethyl)benzoate
CID 134650952

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-3-cyano-2-(hydroxymethyl)benzoate?
The IUPAC name of ethyl 6-bromo-3-cyano-2-(hydroxymethyl)benzoate (CID 134650607) is ethyl 6-bromo-3-cyano-2-(hydroxymethyl)benzoate.
What is the SMILES notation for ethyl 6-bromo-3-cyano-2-(hydroxymethyl)benzoate?
The canonical SMILES for ethyl 6-bromo-3-cyano-2-(hydroxymethyl)benzoate is CCOC(=O)c1c(Br)ccc(C#N)c1CO.
What is the InChIKey of ethyl 6-bromo-3-cyano-2-(hydroxymethyl)benzoate?
The InChIKey is KTCQNUSXHITYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO3/c1-2-16-11(15)10-8(6-14)7(5-13)3-4-9(10)12/h3-4,14H,2,6H2,1H3.
What are the key properties of ethyl 6-bromo-3-cyano-2-(hydroxymethyl)benzoate?
ethyl 6-bromo-3-cyano-2-(hydroxymethyl)benzoate has a molecular weight of 284.11 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-3-cyano-2-(hydroxymethyl)benzoate is sourced from PubChem (CID 134650607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).