6-(azepane-1-carbonyl)-2-methylpyridazin-3-one

C12H17N3O2 — CID 32739785

IUPAC6-(azepane-1-carbonyl)-2-methylpyridazin-3-one
SMILESCn1nc(C(=O)N2CCCCCC2)ccc1=O
InChIInChI=1S/C12H17N3O2/c1-14-11(16)7-6-10(13-14)12(17)15-8-4-2-3-5-9-15/h6-7H,2-5,8-9H2,1H3
InChIKeyWCRPENOTAMGMQZ-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.80
Rot. Bonds1

About 6-(azepane-1-carbonyl)-2-methylpyridazin-3-one

6-(azepane-1-carbonyl)-2-methylpyridazin-3-one (PubChem CID 32739785) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 6-(azepane-1-carbonyl)-2-methylpyridazin-3-one.

Molecular Properties

Compound Name6-(azepane-1-carbonyl)-2-methylpyridazin-3-one
PubChem CID32739785
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name6-(azepane-1-carbonyl)-2-methylpyridazin-3-one
SMILESCn1nc(C(=O)N2CCCCCC2)ccc1=O
InChIInChI=1S/C12H17N3O2/c1-14-11(16)7-6-10(13-14)12(17)15-8-4-2-3-5-9-15/h6-7H,2-5,8-9H2,1H3
InChIKeyWCRPENOTAMGMQZ-UHFFFAOYSA-N
XLogP0.80
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(azepane-1-carbonyl)-2-methylpyridazin-3-one?
The IUPAC name of 6-(azepane-1-carbonyl)-2-methylpyridazin-3-one (CID 32739785) is 6-(azepane-1-carbonyl)-2-methylpyridazin-3-one.
What is the SMILES notation for 6-(azepane-1-carbonyl)-2-methylpyridazin-3-one?
The canonical SMILES for 6-(azepane-1-carbonyl)-2-methylpyridazin-3-one is Cn1nc(C(=O)N2CCCCCC2)ccc1=O.
What is the InChIKey of 6-(azepane-1-carbonyl)-2-methylpyridazin-3-one?
The InChIKey is WCRPENOTAMGMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-14-11(16)7-6-10(13-14)12(17)15-8-4-2-3-5-9-15/h6-7H,2-5,8-9H2,1H3.
What are the key properties of 6-(azepane-1-carbonyl)-2-methylpyridazin-3-one?
6-(azepane-1-carbonyl)-2-methylpyridazin-3-one has a molecular weight of 235.29 g/mol, XLogP of 0.80, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepane-1-carbonyl)-2-methylpyridazin-3-one is sourced from PubChem (CID 32739785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).