5-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-4-bromo-2-prop-2-enylpyridazin-3-one

C14H19BrN4O — CID 114444225

IUPAC5-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-4-bromo-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(N2C3CCC2CC(N)C3)c(Br)c1=O
InChIInChI=1S/C14H19BrN4O/c1-2-5-18-14(20)13(15)12(8-17-18)19-10-3-4-11(19)7-9(16)6-10/h2,8-11H,1,3-7,16H2
InChIKeyVPGWKBWIWGCYEP-UHFFFAOYSA-N
MW339.24 g/mol
LogP1.65
Rot. Bonds3

About 5-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-4-bromo-2-prop-2-enylpyridazin-3-one

5-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-4-bromo-2-prop-2-enylpyridazin-3-one (PubChem CID 114444225) has the molecular formula C14H19BrN4O and a molecular weight of 339.24 g/mol. Its IUPAC name is 5-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-4-bromo-2-prop-2-enylpyridazin-3-one.

Molecular Properties

Compound Name5-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-4-bromo-2-prop-2-enylpyridazin-3-one
PubChem CID114444225
Molecular FormulaC14H19BrN4O
Molecular Weight339.24 g/mol
Exact Mass338.07
IUPAC Name5-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-4-bromo-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(N2C3CCC2CC(N)C3)c(Br)c1=O
InChIInChI=1S/C14H19BrN4O/c1-2-5-18-14(20)13(15)12(8-17-18)19-10-3-4-11(19)7-9(16)6-10/h2,8-11H,1,3-7,16H2
InChIKeyVPGWKBWIWGCYEP-UHFFFAOYSA-N
XLogP1.65
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.24
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4,5-dibromo-2-prop-2-enylpyridazin-3-one
CID 10541785
4-bromo-5-[4-(methylamino)piperidin-1-yl]-2-prop-2-enylpyridazin-3-one
CID 114443592
5-(4-amino-3-ethylpiperidin-1-yl)-4-bromo-2-prop-2-enylpyridazin-3-one
CID 114446590
5-[3-(aminomethyl)piperidin-1-yl]-4-bromo-2-prop-2-enylpyridazin-3-one
CID 114444351
5-[(2-aminocyclopropyl)amino]-4-bromo-2-prop-2-enylpyridazin-3-one
CID 114443890
4-bromo-5-(cyclobutylamino)-2-prop-2-enylpyridazin-3-one
CID 114437022
4-bromo-5-[(4-methylcyclohexyl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114437677
5-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)-4-bromo-2-prop-2-enylpyridazin-3-one
CID 114440645
4-bromo-5-[(1-oxothian-4-yl)amino]-2-prop-2-enylpyridazin-3-one
CID 114442367
4-bromo-5-[(2-methylpiperidin-4-yl)amino]-2-prop-2-enylpyridazin-3-one
CID 106996090
4-bromo-5-[(2-hydroxycycloheptyl)amino]-2-prop-2-enylpyridazin-3-one
CID 114441391
4-bromo-2-prop-2-enyl-5-(2-pyrrolidin-3-ylethylamino)pyridazin-3-one
CID 114445060

Frequently Asked Questions

What is the IUPAC name of 5-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-4-bromo-2-prop-2-enylpyridazin-3-one?
The IUPAC name of 5-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-4-bromo-2-prop-2-enylpyridazin-3-one (CID 114444225) is 5-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-4-bromo-2-prop-2-enylpyridazin-3-one.
What is the SMILES notation for 5-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-4-bromo-2-prop-2-enylpyridazin-3-one?
The canonical SMILES for 5-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-4-bromo-2-prop-2-enylpyridazin-3-one is C=CCn1ncc(N2C3CCC2CC(N)C3)c(Br)c1=O.
What is the InChIKey of 5-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-4-bromo-2-prop-2-enylpyridazin-3-one?
The InChIKey is VPGWKBWIWGCYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN4O/c1-2-5-18-14(20)13(15)12(8-17-18)19-10-3-4-11(19)7-9(16)6-10/h2,8-11H,1,3-7,16H2.
What are the key properties of 5-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-4-bromo-2-prop-2-enylpyridazin-3-one?
5-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-4-bromo-2-prop-2-enylpyridazin-3-one has a molecular weight of 339.24 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-4-bromo-2-prop-2-enylpyridazin-3-one is sourced from PubChem (CID 114444225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).