4-(1,3-benzodioxol-5-ylmethylamino)-5-chloro-1H-pyridazin-6-one

C12H10ClN3O3 — CID 18094979

IUPAC4-(1,3-benzodioxol-5-ylmethylamino)-5-chloro-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(NCc2ccc3c(c2)OCO3)c1Cl
InChIInChI=1S/C12H10ClN3O3/c13-11-8(5-15-16-12(11)17)14-4-7-1-2-9-10(3-7)19-6-18-9/h1-3,5H,4,6H2,(H2,14,16,17)
InChIKeyROCXIARGBKSMKQ-UHFFFAOYSA-N
MW279.68 g/mol
LogP1.76
Rot. Bonds3

About 4-(1,3-benzodioxol-5-ylmethylamino)-5-chloro-1H-pyridazin-6-one

4-(1,3-benzodioxol-5-ylmethylamino)-5-chloro-1H-pyridazin-6-one (PubChem CID 18094979) has the molecular formula C12H10ClN3O3 and a molecular weight of 279.68 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethylamino)-5-chloro-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethylamino)-5-chloro-1H-pyridazin-6-one
PubChem CID18094979
Molecular FormulaC12H10ClN3O3
Molecular Weight279.68 g/mol
Exact Mass279.04
IUPAC Name4-(1,3-benzodioxol-5-ylmethylamino)-5-chloro-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(NCc2ccc3c(c2)OCO3)c1Cl
InChIInChI=1S/C12H10ClN3O3/c13-11-8(5-15-16-12(11)17)14-4-7-1-2-9-10(3-7)19-6-18-9/h1-3,5H,4,6H2,(H2,14,16,17)
InChIKeyROCXIARGBKSMKQ-UHFFFAOYSA-N
XLogP1.76
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.68
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

NZ 107
CID 129496
3(2H)-Pyridazinone, 5-(((3-butoxy-4-methoxyphenyl)methyl)amino)-4-chloro-6-ethoxy-
CID 3088338
3(2H)-Pyridazinone, 5-(((3-butoxy-4-methoxyphenyl)methyl)amino)-4-chloro-6-(1-methylethoxy)-
CID 3088339
4-chloro-5-((3,4-dimethoxyphenethyl)amino)pyridazin-3(2H)-one
CID 728312
3(2H)-Pyridazinone, 4-chloro-5-(((4-methoxy-3-propoxyphenyl)methyl)amino)-2-methyl-
CID 3065184
N-[(2H-1,3-benzodioxol-5-yl)methyl]-6-hydroxypyridine-3-carboxamide
CID 2531332
4-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]-5-chloro-1H-pyridazin-6-one
CID 51099694
4-Chloro-5-[1-(3,4-dimethoxyphenyl)ethylamino]-2-methylpyridazin-3-one
CID 71940017
6-(1,3-benzodioxol-5-ylmethylamino)-5,6,7,8-tetrahydro-1H-quinolin-2-one
CID 118743250
Nip 502
CID 130955
N-(1,3-benzodioxol-5-ylmethyl)-2-(4,5-dichloro-6-oxopyridazin-1-yl)propanamide
CID 4360341
N-(1,3-benzodioxol-5-ylmethyl)-1-(6-oxo-1H-pyridazin-4-yl)piperidine-4-carboxamide
CID 53202064

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethylamino)-5-chloro-1H-pyridazin-6-one?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethylamino)-5-chloro-1H-pyridazin-6-one (CID 18094979) is 4-(1,3-benzodioxol-5-ylmethylamino)-5-chloro-1H-pyridazin-6-one.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethylamino)-5-chloro-1H-pyridazin-6-one?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethylamino)-5-chloro-1H-pyridazin-6-one is O=c1[nH]ncc(NCc2ccc3c(c2)OCO3)c1Cl.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethylamino)-5-chloro-1H-pyridazin-6-one?
The InChIKey is ROCXIARGBKSMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O3/c13-11-8(5-15-16-12(11)17)14-4-7-1-2-9-10(3-7)19-6-18-9/h1-3,5H,4,6H2,(H2,14,16,17).
What are the key properties of 4-(1,3-benzodioxol-5-ylmethylamino)-5-chloro-1H-pyridazin-6-one?
4-(1,3-benzodioxol-5-ylmethylamino)-5-chloro-1H-pyridazin-6-one has a molecular weight of 279.68 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethylamino)-5-chloro-1H-pyridazin-6-one is sourced from PubChem (CID 18094979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).