2-(1,3-benzodioxol-5-yl)benzoate

C14H9O4- — CID 7022485

IUPAC2-(1,3-benzodioxol-5-yl)benzoate
SMILESO=C([O-])c1ccccc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C14H10O4/c15-14(16)11-4-2-1-3-10(11)9-5-6-12-13(7-9)18-8-17-12/h1-7H,8H2,(H,15,16)/p-1
InChIKeyPEOCCFXRLGYKBM-UHFFFAOYSA-M
MW241.22 g/mol
LogP1.45
Rot. Bonds2

About 2-(1,3-benzodioxol-5-yl)benzoate

2-(1,3-benzodioxol-5-yl)benzoate (PubChem CID 7022485) has the molecular formula C14H9O4- and a molecular weight of 241.22 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)benzoate.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)benzoate
PubChem CID7022485
Molecular FormulaC14H9O4-
Molecular Weight241.22 g/mol
Exact Mass241.05
IUPAC Name2-(1,3-benzodioxol-5-yl)benzoate
SMILESO=C([O-])c1ccccc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C14H10O4/c15-14(16)11-4-2-1-3-10(11)9-5-6-12-13(7-9)18-8-17-12/h1-7H,8H2,(H,15,16)/p-1
InChIKeyPEOCCFXRLGYKBM-UHFFFAOYSA-M
XLogP1.45
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.22
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(1,3-benzodioxol-5-yl)-2-methylanilino]benzoic acid
CID 70125837
2-(1,3-benzodioxol-5-yl)benzenediazonium
CID 134879950
2-(1,3-benzodioxol-5-yl)-6-bromoquinoline-4-carboxylate
CID 4543838
azulene-1,3-dicarboxylate
CID 140764257
1,3-benzodioxole-4-carboxylate
CID 6946476
2-[4-[2-(1,3-benzodioxol-5-yl)phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 46179560
2-[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]acetic acid
CID 91665266
3-(1,3-benzodioxol-5-yl)-2-hydroxy-5,6-diphenylbenzaldehyde
CID 162400918
6-[(2-chlorobenzoyl)amino]-1,3-benzodioxole-5-carboxylate
CID 8005660
[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]-(2-methylphenyl)methanone
CID 150347593
3-(1,3-benzodioxol-5-yl)-4-chlorobenzoic acid
CID 39233116
2-(2,3-dihydro-1-benzofuran-5-yl)benzoic acid
CID 4133179

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)benzoate?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)benzoate (CID 7022485) is 2-(1,3-benzodioxol-5-yl)benzoate.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)benzoate?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)benzoate is O=C([O-])c1ccccc1-c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)benzoate?
The InChIKey is PEOCCFXRLGYKBM-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H10O4/c15-14(16)11-4-2-1-3-10(11)9-5-6-12-13(7-9)18-8-17-12/h1-7H,8H2,(H,15,16)/p-1.
What are the key properties of 2-(1,3-benzodioxol-5-yl)benzoate?
2-(1,3-benzodioxol-5-yl)benzoate has a molecular weight of 241.22 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)benzoate is sourced from PubChem (CID 7022485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).