[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-chloropyridine-3-carboxylate

C15H11ClN2O5 — CID 2428703

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1cccnc1Cl)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C15H11ClN2O5/c16-14-10(2-1-5-17-14)15(20)21-7-13(19)18-9-3-4-11-12(6-9)23-8-22-11/h1-6H,7-8H2,(H,18,19)
InChIKeyMTBFPFFCGRPGPK-UHFFFAOYSA-N
MW334.72 g/mol
LogP2.26
Rot. Bonds4

About [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-chloropyridine-3-carboxylate

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-chloropyridine-3-carboxylate (PubChem CID 2428703) has the molecular formula C15H11ClN2O5 and a molecular weight of 334.72 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
PubChem CID2428703
Molecular FormulaC15H11ClN2O5
Molecular Weight334.72 g/mol
Exact Mass334.04
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1cccnc1Cl)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C15H11ClN2O5/c16-14-10(2-1-5-17-14)15(20)21-7-13(19)18-9-3-4-11-12(6-9)23-8-22-11/h1-6H,7-8H2,(H,18,19)
InChIKeyMTBFPFFCGRPGPK-UHFFFAOYSA-N
XLogP2.26
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.72
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-3-pyridinecarboxamide
CID 2161595
{[2-(Difluoromethoxy)phenyl]carbamoyl}methyl 6-chloropyridine-3-carboxylate
CID 2395390
[2-(1,3-Benzodioxol-5-ylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2433772
N-(1,3-benzodioxol-5-yl)-2-ethoxypyridine-3-carboxamide
CID 2471206
[1-(1,3-Benzodioxol-5-ylamino)-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 3975717
N-(1,3-benzodioxol-5-yl)-4-chloropyridine-2-carboxamide
CID 7802625
N-(1,3-benzodioxol-5-yl)pyridine-4-carboxamide
CID 756817
N-(1,3-dioxaindan-5-yl)-6-chloropyridine-3-carboxamide
CID 2081675
[2-(1,3-Benzodioxol-5-ylamino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 2338127
{[2-(Difluoromethoxy)phenyl]carbamoyl}methyl 2-chloropyridine-3-carboxylate
CID 2389464
N-(1,3-benzodioxol-5-yl)-1-oxidopyridin-1-ium-3-carboxamide
CID 2434567
[(5-Chloro-2-methoxyphenyl)carbamoyl]methyl 6-chloropyridine-3-carboxylate
CID 2592239

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-chloropyridine-3-carboxylate (CID 2428703) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-chloropyridine-3-carboxylate is O=C(COC(=O)c1cccnc1Cl)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The InChIKey is MTBFPFFCGRPGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O5/c16-14-10(2-1-5-17-14)15(20)21-7-13(19)18-9-3-4-11-12(6-9)23-8-22-11/h1-6H,7-8H2,(H,18,19).
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-chloropyridine-3-carboxylate?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-chloropyridine-3-carboxylate has a molecular weight of 334.72 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 2428703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).