pyridin-2-ylmethyl 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate

C15H12ClNO4 — CID 38021766

IUPACpyridin-2-ylmethyl 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESO=C(OCc1ccccn1)c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C15H12ClNO4/c16-12-7-10(8-13-14(12)20-6-5-19-13)15(18)21-9-11-3-1-2-4-17-11/h1-4,7-8H,5-6,9H2
InChIKeyMFNNVTRPFHUBRJ-UHFFFAOYSA-N
MW305.72 g/mol
LogP2.86
Rot. Bonds3

About pyridin-2-ylmethyl 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate

pyridin-2-ylmethyl 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate (PubChem CID 38021766) has the molecular formula C15H12ClNO4 and a molecular weight of 305.72 g/mol. Its IUPAC name is pyridin-2-ylmethyl 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate.

Molecular Properties

Compound Namepyridin-2-ylmethyl 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
PubChem CID38021766
Molecular FormulaC15H12ClNO4
Molecular Weight305.72 g/mol
Exact Mass305.05
IUPAC Namepyridin-2-ylmethyl 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESO=C(OCc1ccccn1)c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C15H12ClNO4/c16-12-7-10(8-13-14(12)20-6-5-19-13)15(18)21-9-11-3-1-2-4-17-11/h1-4,7-8H,5-6,9H2
InChIKeyMFNNVTRPFHUBRJ-UHFFFAOYSA-N
XLogP2.86
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.72
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)oxy-2-oxopropyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 31707236
[2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 55367348
(4,6-diamino-1,3,5-triazin-2-yl)methyl 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 8655697
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 27737535
pyridin-2-ylmethyl 3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 76865634
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 31707553
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 3,5-dimethylbenzoate
CID 7604452
(2-chloro-6-fluorophenyl)methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9066853
5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide
CID 43236687
2-(1,3-dioxoisoindol-2-yl)ethyl 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 8654630
(2-bromophenyl)methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9067189
[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 55391377

Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The IUPAC name of pyridin-2-ylmethyl 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate (CID 38021766) is pyridin-2-ylmethyl 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate.
What is the SMILES notation for pyridin-2-ylmethyl 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The canonical SMILES for pyridin-2-ylmethyl 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate is O=C(OCc1ccccn1)c1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of pyridin-2-ylmethyl 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The InChIKey is MFNNVTRPFHUBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO4/c16-12-7-10(8-13-14(12)20-6-5-19-13)15(18)21-9-11-3-1-2-4-17-11/h1-4,7-8H,5-6,9H2.
What are the key properties of pyridin-2-ylmethyl 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
pyridin-2-ylmethyl 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate has a molecular weight of 305.72 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate is sourced from PubChem (CID 38021766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).