methyl 4-chloro-2-cyano-5-hydroxybenzoate

C9H6ClNO3 — CID 130778065

IUPACmethyl 4-chloro-2-cyano-5-hydroxybenzoate
SMILESCOC(=O)c1cc(O)c(Cl)cc1C#N
InChIInChI=1S/C9H6ClNO3/c1-14-9(13)6-3-8(12)7(10)2-5(6)4-11/h2-3,12H,1H3
InChIKeyKVPWUAPQOFEKBS-UHFFFAOYSA-N
MW211.60 g/mol
LogP1.70
Rot. Bonds1

About methyl 4-chloro-2-cyano-5-hydroxybenzoate

methyl 4-chloro-2-cyano-5-hydroxybenzoate (PubChem CID 130778065) has the molecular formula C9H6ClNO3 and a molecular weight of 211.60 g/mol. Its IUPAC name is methyl 4-chloro-2-cyano-5-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 4-chloro-2-cyano-5-hydroxybenzoate
PubChem CID130778065
Molecular FormulaC9H6ClNO3
Molecular Weight211.60 g/mol
Exact Mass211.00
IUPAC Namemethyl 4-chloro-2-cyano-5-hydroxybenzoate
SMILESCOC(=O)c1cc(O)c(Cl)cc1C#N
InChIInChI=1S/C9H6ClNO3/c1-14-9(13)6-3-8(12)7(10)2-5(6)4-11/h2-3,12H,1H3
InChIKeyKVPWUAPQOFEKBS-UHFFFAOYSA-N
XLogP1.70
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.60
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2,5-dichloro-4-cyanobenzoate
CID 131028079
methyl 5-(bromomethyl)-4-chloro-2-cyanobenzoate
CID 131305925
methyl 4-chloro-2-cyano-5-(trifluoromethyl)benzoate
CID 134646163
methyl 5-chloro-4-(chloromethyl)-2-cyanobenzoate
CID 131469104
methyl 2-chloro-4-cyano-5-iodobenzoate
CID 130927091
methyl 2-cyano-4,5-diethylbenzoate
CID 134614015
methyl 5-(aminomethyl)-2-chloro-4-cyanobenzoate
CID 131595721
methyl 5-cyano-4-hydroxy-2-methylbenzoate
CID 130779459
methyl 5-chloro-4-cyano-2-ethylbenzoate
CID 134613450
dimethyl 2-cyanobenzene-1,4-dicarboxylate
CID 604834
methyl 5-cyano-2-hydroxy-4-sulfanylbenzoate
CID 130822693
methyl 4-bromo-5-cyano-2-hydroxybenzoate
CID 121227807

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-cyano-5-hydroxybenzoate?
The IUPAC name of methyl 4-chloro-2-cyano-5-hydroxybenzoate (CID 130778065) is methyl 4-chloro-2-cyano-5-hydroxybenzoate.
What is the SMILES notation for methyl 4-chloro-2-cyano-5-hydroxybenzoate?
The canonical SMILES for methyl 4-chloro-2-cyano-5-hydroxybenzoate is COC(=O)c1cc(O)c(Cl)cc1C#N.
What is the InChIKey of methyl 4-chloro-2-cyano-5-hydroxybenzoate?
The InChIKey is KVPWUAPQOFEKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO3/c1-14-9(13)6-3-8(12)7(10)2-5(6)4-11/h2-3,12H,1H3.
What are the key properties of methyl 4-chloro-2-cyano-5-hydroxybenzoate?
methyl 4-chloro-2-cyano-5-hydroxybenzoate has a molecular weight of 211.60 g/mol, XLogP of 1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-cyano-5-hydroxybenzoate is sourced from PubChem (CID 130778065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).