methyl 5-bromo-4-cyano-2-(hydroxymethyl)benzoate

C10H8BrNO3 — CID 131274868

IUPACmethyl 5-bromo-4-cyano-2-(hydroxymethyl)benzoate
SMILESCOC(=O)c1cc(Br)c(C#N)cc1CO
InChIInChI=1S/C10H8BrNO3/c1-15-10(14)8-3-9(11)6(4-12)2-7(8)5-13/h2-3,13H,5H2,1H3
InChIKeyKJRMKEXKWVZJBC-UHFFFAOYSA-N
MW270.08 g/mol
LogP1.60
Rot. Bonds2

About methyl 5-bromo-4-cyano-2-(hydroxymethyl)benzoate

methyl 5-bromo-4-cyano-2-(hydroxymethyl)benzoate (PubChem CID 131274868) has the molecular formula C10H8BrNO3 and a molecular weight of 270.08 g/mol. Its IUPAC name is methyl 5-bromo-4-cyano-2-(hydroxymethyl)benzoate.

Molecular Properties

Compound Namemethyl 5-bromo-4-cyano-2-(hydroxymethyl)benzoate
PubChem CID131274868
Molecular FormulaC10H8BrNO3
Molecular Weight270.08 g/mol
Exact Mass268.97
IUPAC Namemethyl 5-bromo-4-cyano-2-(hydroxymethyl)benzoate
SMILESCOC(=O)c1cc(Br)c(C#N)cc1CO
InChIInChI=1S/C10H8BrNO3/c1-15-10(14)8-3-9(11)6(4-12)2-7(8)5-13/h2-3,13H,5H2,1H3
InChIKeyKJRMKEXKWVZJBC-UHFFFAOYSA-N
XLogP1.60
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.08
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-bromo-2-cyano-5-(hydroxymethyl)benzoate
CID 131274870
ethyl 4-bromo-5-cyano-2-(hydroxymethyl)benzoate
CID 134650598
methyl 4-chloro-5-cyano-2-(hydroxymethyl)benzoate
CID 131393938
methyl 4-cyano-2-(hydroxymethyl)-5-(trifluoromethyl)benzoate
CID 134647548
methyl 4-cyano-5-(hydroxymethyl)-2-methylbenzoate
CID 131589845
methyl 5-bromo-4-fluoro-2-(hydroxymethyl)benzoate
CID 163395449
methyl 4-bromo-5-cyano-2-hydroxybenzoate
CID 121227807
methyl 2-cyano-4-(hydroxymethyl)-5-methoxybenzoate
CID 134647481
2-[5-bromo-4-cyano-2-(hydroxymethyl)phenyl]acetic acid
CID 131551947
methyl 2-cyano-4,5-diethylbenzoate
CID 134614015
methyl 5-bromo-2-cyano-4-iodobenzoate
CID 121227852
methyl 2-bromo-4-(chloromethyl)-5-cyanobenzoate
CID 131273047

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-4-cyano-2-(hydroxymethyl)benzoate?
The IUPAC name of methyl 5-bromo-4-cyano-2-(hydroxymethyl)benzoate (CID 131274868) is methyl 5-bromo-4-cyano-2-(hydroxymethyl)benzoate.
What is the SMILES notation for methyl 5-bromo-4-cyano-2-(hydroxymethyl)benzoate?
The canonical SMILES for methyl 5-bromo-4-cyano-2-(hydroxymethyl)benzoate is COC(=O)c1cc(Br)c(C#N)cc1CO.
What is the InChIKey of methyl 5-bromo-4-cyano-2-(hydroxymethyl)benzoate?
The InChIKey is KJRMKEXKWVZJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO3/c1-15-10(14)8-3-9(11)6(4-12)2-7(8)5-13/h2-3,13H,5H2,1H3.
What are the key properties of methyl 5-bromo-4-cyano-2-(hydroxymethyl)benzoate?
methyl 5-bromo-4-cyano-2-(hydroxymethyl)benzoate has a molecular weight of 270.08 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-4-cyano-2-(hydroxymethyl)benzoate is sourced from PubChem (CID 131274868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).