5-(azepan-1-yl)-4-chloro-2-ethylpyridazin-3-one

C12H18ClN3O — CID 19245618

IUPAC5-(azepan-1-yl)-4-chloro-2-ethylpyridazin-3-one
SMILESCCn1ncc(N2CCCCCC2)c(Cl)c1=O
InChIInChI=1S/C12H18ClN3O/c1-2-16-12(17)11(13)10(9-14-16)15-7-5-3-4-6-8-15/h9H,2-8H2,1H3
InChIKeyQAIIUULDYZCSSV-UHFFFAOYSA-N
MW255.75 g/mol
LogP2.30
Rot. Bonds2

About 5-(azepan-1-yl)-4-chloro-2-ethylpyridazin-3-one

5-(azepan-1-yl)-4-chloro-2-ethylpyridazin-3-one (PubChem CID 19245618) has the molecular formula C12H18ClN3O and a molecular weight of 255.75 g/mol. Its IUPAC name is 5-(azepan-1-yl)-4-chloro-2-ethylpyridazin-3-one.

Molecular Properties

Compound Name5-(azepan-1-yl)-4-chloro-2-ethylpyridazin-3-one
PubChem CID19245618
Molecular FormulaC12H18ClN3O
Molecular Weight255.75 g/mol
Exact Mass255.11
IUPAC Name5-(azepan-1-yl)-4-chloro-2-ethylpyridazin-3-one
SMILESCCn1ncc(N2CCCCCC2)c(Cl)c1=O
InChIInChI=1S/C12H18ClN3O/c1-2-16-12(17)11(13)10(9-14-16)15-7-5-3-4-6-8-15/h9H,2-8H2,1H3
InChIKeyQAIIUULDYZCSSV-UHFFFAOYSA-N
XLogP2.30
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-yl)-4-chloro-2-ethylpyridazin-3-one?
The IUPAC name of 5-(azepan-1-yl)-4-chloro-2-ethylpyridazin-3-one (CID 19245618) is 5-(azepan-1-yl)-4-chloro-2-ethylpyridazin-3-one.
What is the SMILES notation for 5-(azepan-1-yl)-4-chloro-2-ethylpyridazin-3-one?
The canonical SMILES for 5-(azepan-1-yl)-4-chloro-2-ethylpyridazin-3-one is CCn1ncc(N2CCCCCC2)c(Cl)c1=O.
What is the InChIKey of 5-(azepan-1-yl)-4-chloro-2-ethylpyridazin-3-one?
The InChIKey is QAIIUULDYZCSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O/c1-2-16-12(17)11(13)10(9-14-16)15-7-5-3-4-6-8-15/h9H,2-8H2,1H3.
What are the key properties of 5-(azepan-1-yl)-4-chloro-2-ethylpyridazin-3-one?
5-(azepan-1-yl)-4-chloro-2-ethylpyridazin-3-one has a molecular weight of 255.75 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-yl)-4-chloro-2-ethylpyridazin-3-one is sourced from PubChem (CID 19245618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).