(7-chloro-1,3-benzodioxol-5-yl)methyl 2-[(6-chloropyridazin-3-yl)-methylamino]acetate

C15H13Cl2N3O4 — CID 71887951

IUPAC(7-chloro-1,3-benzodioxol-5-yl)methyl 2-[(6-chloropyridazin-3-yl)-methylamino]acetate
SMILESCN(CC(=O)OCc1cc(Cl)c2c(c1)OCO2)c1ccc(Cl)nn1
InChIInChI=1S/C15H13Cl2N3O4/c1-20(13-3-2-12(17)18-19-13)6-14(21)22-7-9-4-10(16)15-11(5-9)23-8-24-15/h2-5H,6-8H2,1H3
InChIKeyWLOIOFYGAYCXDR-UHFFFAOYSA-N
MW370.19 g/mol
LogP2.69
Rot. Bonds5

About (7-chloro-1,3-benzodioxol-5-yl)methyl 2-[(6-chloropyridazin-3-yl)-methylamino]acetate

(7-chloro-1,3-benzodioxol-5-yl)methyl 2-[(6-chloropyridazin-3-yl)-methylamino]acetate (PubChem CID 71887951) has the molecular formula C15H13Cl2N3O4 and a molecular weight of 370.19 g/mol. Its IUPAC name is (7-chloro-1,3-benzodioxol-5-yl)methyl 2-[(6-chloropyridazin-3-yl)-methylamino]acetate.

Molecular Properties

Compound Name(7-chloro-1,3-benzodioxol-5-yl)methyl 2-[(6-chloropyridazin-3-yl)-methylamino]acetate
PubChem CID71887951
Molecular FormulaC15H13Cl2N3O4
Molecular Weight370.19 g/mol
Exact Mass369.03
IUPAC Name(7-chloro-1,3-benzodioxol-5-yl)methyl 2-[(6-chloropyridazin-3-yl)-methylamino]acetate
SMILESCN(CC(=O)OCc1cc(Cl)c2c(c1)OCO2)c1ccc(Cl)nn1
InChIInChI=1S/C15H13Cl2N3O4/c1-20(13-3-2-12(17)18-19-13)6-14(21)22-7-9-4-10(16)15-11(5-9)23-8-24-15/h2-5H,6-8H2,1H3
InChIKeyWLOIOFYGAYCXDR-UHFFFAOYSA-N
XLogP2.69
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.19
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(7-chloro-1,3-benzodioxol-5-yl)methyl 2-(4-propanoylphenoxy)acetate
CID 7603501
(7-chloro-1,3-benzodioxol-5-yl)methyl 2-naphthalen-1-ylacetate
CID 18267753
(7-chloro-1,3-benzodioxol-5-yl)methyl 2-[(4-chlorobenzoyl)amino]acetate
CID 24557812
(7-chloro-1,3-benzodioxol-5-yl)methyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 18276139
(7-chloro-1,3-benzodioxol-5-yl)methyl 2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetate
CID 55543141
(2R)-2-[(7-chloro-1,3-benzodioxol-5-yl)methoxy]propanoic acid
CID 104875465
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(4-fluorophenyl)acetate
CID 33194058
ethyl 2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-propan-2-ylamino]acetate
CID 62027762
(7-chloro-1,3-benzodioxol-5-yl)methyl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 24557490
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-(2,6-dimethylphenoxy)acetate
CID 18227167
(7-chloro-1,3-benzodioxol-5-yl)methyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 18270597
methyl 2-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanoate
CID 60780671

Frequently Asked Questions

What is the IUPAC name of (7-chloro-1,3-benzodioxol-5-yl)methyl 2-[(6-chloropyridazin-3-yl)-methylamino]acetate?
The IUPAC name of (7-chloro-1,3-benzodioxol-5-yl)methyl 2-[(6-chloropyridazin-3-yl)-methylamino]acetate (CID 71887951) is (7-chloro-1,3-benzodioxol-5-yl)methyl 2-[(6-chloropyridazin-3-yl)-methylamino]acetate.
What is the SMILES notation for (7-chloro-1,3-benzodioxol-5-yl)methyl 2-[(6-chloropyridazin-3-yl)-methylamino]acetate?
The canonical SMILES for (7-chloro-1,3-benzodioxol-5-yl)methyl 2-[(6-chloropyridazin-3-yl)-methylamino]acetate is CN(CC(=O)OCc1cc(Cl)c2c(c1)OCO2)c1ccc(Cl)nn1.
What is the InChIKey of (7-chloro-1,3-benzodioxol-5-yl)methyl 2-[(6-chloropyridazin-3-yl)-methylamino]acetate?
The InChIKey is WLOIOFYGAYCXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2N3O4/c1-20(13-3-2-12(17)18-19-13)6-14(21)22-7-9-4-10(16)15-11(5-9)23-8-24-15/h2-5H,6-8H2,1H3.
What are the key properties of (7-chloro-1,3-benzodioxol-5-yl)methyl 2-[(6-chloropyridazin-3-yl)-methylamino]acetate?
(7-chloro-1,3-benzodioxol-5-yl)methyl 2-[(6-chloropyridazin-3-yl)-methylamino]acetate has a molecular weight of 370.19 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-1,3-benzodioxol-5-yl)methyl 2-[(6-chloropyridazin-3-yl)-methylamino]acetate is sourced from PubChem (CID 71887951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).