ethyl 2-bromo-5-cyano-3-(hydroxymethyl)benzoate

C11H10BrNO3 — CID 134650580

IUPACethyl 2-bromo-5-cyano-3-(hydroxymethyl)benzoate
SMILESCCOC(=O)c1cc(C#N)cc(CO)c1Br
InChIInChI=1S/C11H10BrNO3/c1-2-16-11(15)9-4-7(5-13)3-8(6-14)10(9)12/h3-4,14H,2,6H2,1H3
InChIKeyGIEPOUVAHBLLRN-UHFFFAOYSA-N
MW284.11 g/mol
LogP1.99
Rot. Bonds3

About ethyl 2-bromo-5-cyano-3-(hydroxymethyl)benzoate

ethyl 2-bromo-5-cyano-3-(hydroxymethyl)benzoate (PubChem CID 134650580) has the molecular formula C11H10BrNO3 and a molecular weight of 284.11 g/mol. Its IUPAC name is ethyl 2-bromo-5-cyano-3-(hydroxymethyl)benzoate.

Molecular Properties

Compound Nameethyl 2-bromo-5-cyano-3-(hydroxymethyl)benzoate
PubChem CID134650580
Molecular FormulaC11H10BrNO3
Molecular Weight284.11 g/mol
Exact Mass282.98
IUPAC Nameethyl 2-bromo-5-cyano-3-(hydroxymethyl)benzoate
SMILESCCOC(=O)c1cc(C#N)cc(CO)c1Br
InChIInChI=1S/C11H10BrNO3/c1-2-16-11(15)9-4-7(5-13)3-8(6-14)10(9)12/h3-4,14H,2,6H2,1H3
InChIKeyGIEPOUVAHBLLRN-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 5-cyano-3-(hydroxymethyl)-2-methoxybenzoate
CID 134642801
ethyl 2-(aminomethyl)-5-cyano-3-ethylbenzoate
CID 134650245
ethyl 4-bromo-5-cyano-2-(hydroxymethyl)benzoate
CID 134650598
ethyl 4-cyano-2,6-diethylbenzoate
CID 134614516
ethyl 2-[2-bromo-4-cyano-6-(hydroxymethyl)phenyl]acetate
CID 134638880
methyl 2-[2-bromo-5-cyano-3-(hydroxymethyl)phenyl]acetate
CID 134638894
ethyl 3-bromo-5-cyano-2-nitrobenzoate
CID 134650501
ethyl 4-cyano-2-(hydroxymethyl)-6-(trifluoromethyl)benzoate
CID 134643457
ethyl 5-cyano-3-hydroxy-2-iodobenzoate
CID 131475255
ethyl 5-cyano-2-(hydroxymethyl)-4-methylbenzoate
CID 134633601
ethyl 3-bromo-5-cyano-2-(trifluoromethoxy)benzoate
CID 134650513
ethyl 4-cyano-2-ethyl-6-methylbenzoate
CID 134614454

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-5-cyano-3-(hydroxymethyl)benzoate?
The IUPAC name of ethyl 2-bromo-5-cyano-3-(hydroxymethyl)benzoate (CID 134650580) is ethyl 2-bromo-5-cyano-3-(hydroxymethyl)benzoate.
What is the SMILES notation for ethyl 2-bromo-5-cyano-3-(hydroxymethyl)benzoate?
The canonical SMILES for ethyl 2-bromo-5-cyano-3-(hydroxymethyl)benzoate is CCOC(=O)c1cc(C#N)cc(CO)c1Br.
What is the InChIKey of ethyl 2-bromo-5-cyano-3-(hydroxymethyl)benzoate?
The InChIKey is GIEPOUVAHBLLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO3/c1-2-16-11(15)9-4-7(5-13)3-8(6-14)10(9)12/h3-4,14H,2,6H2,1H3.
What are the key properties of ethyl 2-bromo-5-cyano-3-(hydroxymethyl)benzoate?
ethyl 2-bromo-5-cyano-3-(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 2-bromo-5-cyano-3-(hydroxymethyl)benzoate is sourced from PubChem (CID 134650580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).