methyl 4-(6-cyano-1,3-benzodioxol-4-yl)-2-hydroxybenzoate

C16H11NO5 — CID 126649401

IUPACmethyl 4-(6-cyano-1,3-benzodioxol-4-yl)-2-hydroxybenzoate
SMILESCOC(=O)c1ccc(-c2cc(C#N)cc3c2OCO3)cc1O
InChIInChI=1S/C16H11NO5/c1-20-16(19)11-3-2-10(6-13(11)18)12-4-9(7-17)5-14-15(12)22-8-21-14/h2-6,18H,8H2,1H3
InChIKeyOBGNWBSBBDXJMP-UHFFFAOYSA-N
MW297.27 g/mol
LogP2.45
Rot. Bonds2

About methyl 4-(6-cyano-1,3-benzodioxol-4-yl)-2-hydroxybenzoate

methyl 4-(6-cyano-1,3-benzodioxol-4-yl)-2-hydroxybenzoate (PubChem CID 126649401) has the molecular formula C16H11NO5 and a molecular weight of 297.27 g/mol. Its IUPAC name is methyl 4-(6-cyano-1,3-benzodioxol-4-yl)-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 4-(6-cyano-1,3-benzodioxol-4-yl)-2-hydroxybenzoate
PubChem CID126649401
Molecular FormulaC16H11NO5
Molecular Weight297.27 g/mol
Exact Mass297.06
IUPAC Namemethyl 4-(6-cyano-1,3-benzodioxol-4-yl)-2-hydroxybenzoate
SMILESCOC(=O)c1ccc(-c2cc(C#N)cc3c2OCO3)cc1O
InChIInChI=1S/C16H11NO5/c1-20-16(19)11-3-2-10(6-13(11)18)12-4-9(7-17)5-14-15(12)22-8-21-14/h2-6,18H,8H2,1H3
InChIKeyOBGNWBSBBDXJMP-UHFFFAOYSA-N
XLogP2.45
TPSA88.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(6-cyano-1,3-benzodioxol-4-yl)-2-hydroxybenzoate?
The IUPAC name of methyl 4-(6-cyano-1,3-benzodioxol-4-yl)-2-hydroxybenzoate (CID 126649401) is methyl 4-(6-cyano-1,3-benzodioxol-4-yl)-2-hydroxybenzoate.
What is the SMILES notation for methyl 4-(6-cyano-1,3-benzodioxol-4-yl)-2-hydroxybenzoate?
The canonical SMILES for methyl 4-(6-cyano-1,3-benzodioxol-4-yl)-2-hydroxybenzoate is COC(=O)c1ccc(-c2cc(C#N)cc3c2OCO3)cc1O.
What is the InChIKey of methyl 4-(6-cyano-1,3-benzodioxol-4-yl)-2-hydroxybenzoate?
The InChIKey is OBGNWBSBBDXJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO5/c1-20-16(19)11-3-2-10(6-13(11)18)12-4-9(7-17)5-14-15(12)22-8-21-14/h2-6,18H,8H2,1H3.
What are the key properties of methyl 4-(6-cyano-1,3-benzodioxol-4-yl)-2-hydroxybenzoate?
methyl 4-(6-cyano-1,3-benzodioxol-4-yl)-2-hydroxybenzoate has a molecular weight of 297.27 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(6-cyano-1,3-benzodioxol-4-yl)-2-hydroxybenzoate is sourced from PubChem (CID 126649401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).