(3,6-dichloro-2-pyridinyl)methyl 1,3-benzodioxole-5-carboxylate

C14H9Cl2NO4 — CID 56528427

IUPAC(3,6-dichloro-2-pyridinyl)methyl 1,3-benzodioxole-5-carboxylate
SMILESO=C(OCc1nc(Cl)ccc1Cl)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H9Cl2NO4/c15-9-2-4-13(16)17-10(9)6-19-14(18)8-1-3-11-12(5-8)21-7-20-11/h1-5H,6-7H2
InChIKeyTWCYJPYJNVEPIS-UHFFFAOYSA-N
MW326.14 g/mol
LogP3.47
Rot. Bonds3

About (3,6-dichloro-2-pyridinyl)methyl 1,3-benzodioxole-5-carboxylate

(3,6-dichloro-2-pyridinyl)methyl 1,3-benzodioxole-5-carboxylate (PubChem CID 56528427) has the molecular formula C14H9Cl2NO4 and a molecular weight of 326.14 g/mol. Its IUPAC name is (3,6-dichloro-2-pyridinyl)methyl 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name(3,6-dichloro-2-pyridinyl)methyl 1,3-benzodioxole-5-carboxylate
PubChem CID56528427
Molecular FormulaC14H9Cl2NO4
Molecular Weight326.14 g/mol
Exact Mass324.99
IUPAC Name(3,6-dichloro-2-pyridinyl)methyl 1,3-benzodioxole-5-carboxylate
SMILESO=C(OCc1nc(Cl)ccc1Cl)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H9Cl2NO4/c15-9-2-4-13(16)17-10(9)6-19-14(18)8-1-3-11-12(5-8)21-7-20-11/h1-5H,6-7H2
InChIKeyTWCYJPYJNVEPIS-UHFFFAOYSA-N
XLogP3.47
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.14
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(4-chlorophenyl)methyl 1,3-benzodioxole-5-carboxylate
CID 2556848
(3,4-dichlorophenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7841805
(2,4-dichlorophenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 3477429
(2-methyl-1,3-thiazol-4-yl)methyl 1,3-benzodioxole-5-carboxylate
CID 2556797
(4-ethoxycarbonylphenyl)methyl 1,3-benzodioxole-5-carboxylate
CID 3926657
2-(2,6-dichlorophenoxy)ethyl 1,3-benzodioxole-5-carboxylate
CID 8012704
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 1,3-benzodioxole-5-carboxylate
CID 18085406
3-hydroxypropyl 1,3-benzodioxole-5-carboxylate
CID 116863000
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1,3-benzodioxole-5-carboxylate
CID 40747174
[2-(methylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2432731
1,3-benzodioxol-5-ylmethyl 4-tert-butylbenzoate
CID 7891886
[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl 3-chlorobenzoate
CID 46856650

Frequently Asked Questions

What is the IUPAC name of (3,6-dichloro-2-pyridinyl)methyl 1,3-benzodioxole-5-carboxylate?
The IUPAC name of (3,6-dichloro-2-pyridinyl)methyl 1,3-benzodioxole-5-carboxylate (CID 56528427) is (3,6-dichloro-2-pyridinyl)methyl 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for (3,6-dichloro-2-pyridinyl)methyl 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for (3,6-dichloro-2-pyridinyl)methyl 1,3-benzodioxole-5-carboxylate is O=C(OCc1nc(Cl)ccc1Cl)c1ccc2c(c1)OCO2.
What is the InChIKey of (3,6-dichloro-2-pyridinyl)methyl 1,3-benzodioxole-5-carboxylate?
The InChIKey is TWCYJPYJNVEPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2NO4/c15-9-2-4-13(16)17-10(9)6-19-14(18)8-1-3-11-12(5-8)21-7-20-11/h1-5H,6-7H2.
What are the key properties of (3,6-dichloro-2-pyridinyl)methyl 1,3-benzodioxole-5-carboxylate?
(3,6-dichloro-2-pyridinyl)methyl 1,3-benzodioxole-5-carboxylate has a molecular weight of 326.14 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,6-dichloro-2-pyridinyl)methyl 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 56528427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).