4-bromo-5-[[2-(hydroxymethyl)cyclohexyl]methylamino]-2-prop-2-enylpyridazin-3-one

C15H22BrN3O2 — CID 114439667

IUPAC4-bromo-5-[[2-(hydroxymethyl)cyclohexyl]methylamino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NCC2CCCCC2CO)c(Br)c1=O
InChIInChI=1S/C15H22BrN3O2/c1-2-7-19-15(21)14(16)13(9-18-19)17-8-11-5-3-4-6-12(11)10-20/h2,9,11-12,17,20H,1,3-8,10H2
InChIKeyVOVAGPCJRVKNSZ-UHFFFAOYSA-N
MW356.26 g/mol
LogP2.40
Rot. Bonds6

About 4-bromo-5-[[2-(hydroxymethyl)cyclohexyl]methylamino]-2-prop-2-enylpyridazin-3-one

4-bromo-5-[[2-(hydroxymethyl)cyclohexyl]methylamino]-2-prop-2-enylpyridazin-3-one (PubChem CID 114439667) has the molecular formula C15H22BrN3O2 and a molecular weight of 356.26 g/mol. Its IUPAC name is 4-bromo-5-[[2-(hydroxymethyl)cyclohexyl]methylamino]-2-prop-2-enylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[[2-(hydroxymethyl)cyclohexyl]methylamino]-2-prop-2-enylpyridazin-3-one
PubChem CID114439667
Molecular FormulaC15H22BrN3O2
Molecular Weight356.26 g/mol
Exact Mass355.09
IUPAC Name4-bromo-5-[[2-(hydroxymethyl)cyclohexyl]methylamino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NCC2CCCCC2CO)c(Br)c1=O
InChIInChI=1S/C15H22BrN3O2/c1-2-7-19-15(21)14(16)13(9-18-19)17-8-11-5-3-4-6-12(11)10-20/h2,9,11-12,17,20H,1,3-8,10H2
InChIKeyVOVAGPCJRVKNSZ-UHFFFAOYSA-N
XLogP2.40
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-5-[[2-(hydroxymethyl)cyclopentyl]methylamino]-2-prop-2-ynylpyridazin-3-one
CID 114439650
4-bromo-2-prop-2-enyl-5-(thian-2-ylmethylamino)pyridazin-3-one
CID 114440415
4-bromo-5-[(1-methylpiperidin-2-yl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114436257
4-bromo-5-[(4-methylcyclohexyl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114437677
4-bromo-5-[(2-hydroxycycloheptyl)amino]-2-prop-2-enylpyridazin-3-one
CID 114441391
4-bromo-5-(cyclobutylamino)-2-prop-2-enylpyridazin-3-one
CID 114437022
4-bromo-5-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]-2-prop-2-enylpyridazin-3-one
CID 114441691
4-bromo-5-(but-3-enylamino)-2-prop-2-enylpyridazin-3-one
CID 114441999
5-[(2-aminocyclopropyl)amino]-4-bromo-2-prop-2-enylpyridazin-3-one
CID 114443890
4-bromo-5-(2-piperidin-4-yloxyethylamino)-2-prop-2-enylpyridazin-3-one
CID 114445235
4-bromo-5-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-2-prop-2-enylpyridazin-3-one
CID 106257748
4-bromo-5-[2-(propan-2-ylamino)ethylamino]-2-prop-2-enylpyridazin-3-one
CID 114444619

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[[2-(hydroxymethyl)cyclohexyl]methylamino]-2-prop-2-enylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[[2-(hydroxymethyl)cyclohexyl]methylamino]-2-prop-2-enylpyridazin-3-one (CID 114439667) is 4-bromo-5-[[2-(hydroxymethyl)cyclohexyl]methylamino]-2-prop-2-enylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[[2-(hydroxymethyl)cyclohexyl]methylamino]-2-prop-2-enylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[[2-(hydroxymethyl)cyclohexyl]methylamino]-2-prop-2-enylpyridazin-3-one is C=CCn1ncc(NCC2CCCCC2CO)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[[2-(hydroxymethyl)cyclohexyl]methylamino]-2-prop-2-enylpyridazin-3-one?
The InChIKey is VOVAGPCJRVKNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3O2/c1-2-7-19-15(21)14(16)13(9-18-19)17-8-11-5-3-4-6-12(11)10-20/h2,9,11-12,17,20H,1,3-8,10H2.
What are the key properties of 4-bromo-5-[[2-(hydroxymethyl)cyclohexyl]methylamino]-2-prop-2-enylpyridazin-3-one?
4-bromo-5-[[2-(hydroxymethyl)cyclohexyl]methylamino]-2-prop-2-enylpyridazin-3-one has a molecular weight of 356.26 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[[2-(hydroxymethyl)cyclohexyl]methylamino]-2-prop-2-enylpyridazin-3-one is sourced from PubChem (CID 114439667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).