4-bromo-5-[(2-hydroxycycloheptyl)amino]-2-prop-2-enylpyridazin-3-one

C14H20BrN3O2 — CID 114441391

IUPAC4-bromo-5-[(2-hydroxycycloheptyl)amino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NC2CCCCCC2O)c(Br)c1=O
InChIInChI=1S/C14H20BrN3O2/c1-2-8-18-14(20)13(15)11(9-16-18)17-10-6-4-3-5-7-12(10)19/h2,9-10,12,17,19H,1,3-8H2
InChIKeyHYKQRLFYZXZLQH-UHFFFAOYSA-N
MW342.24 g/mol
LogP2.30
Rot. Bonds4

About 4-bromo-5-[(2-hydroxycycloheptyl)amino]-2-prop-2-enylpyridazin-3-one

4-bromo-5-[(2-hydroxycycloheptyl)amino]-2-prop-2-enylpyridazin-3-one (PubChem CID 114441391) has the molecular formula C14H20BrN3O2 and a molecular weight of 342.24 g/mol. Its IUPAC name is 4-bromo-5-[(2-hydroxycycloheptyl)amino]-2-prop-2-enylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(2-hydroxycycloheptyl)amino]-2-prop-2-enylpyridazin-3-one
PubChem CID114441391
Molecular FormulaC14H20BrN3O2
Molecular Weight342.24 g/mol
Exact Mass341.07
IUPAC Name4-bromo-5-[(2-hydroxycycloheptyl)amino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NC2CCCCCC2O)c(Br)c1=O
InChIInChI=1S/C14H20BrN3O2/c1-2-8-18-14(20)13(15)11(9-16-18)17-10-6-4-3-5-7-12(10)19/h2,9-10,12,17,19H,1,3-8H2
InChIKeyHYKQRLFYZXZLQH-UHFFFAOYSA-N
XLogP2.30
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 52.30
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-hydroxycycloheptyl)amino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114441398
4-bromo-5-(cyclobutylamino)-2-prop-2-enylpyridazin-3-one
CID 114437022
5-[(2-aminocyclopropyl)amino]-4-bromo-2-prop-2-enylpyridazin-3-one
CID 114443890
4-bromo-5-[(1-oxothian-4-yl)amino]-2-prop-2-enylpyridazin-3-one
CID 114442367
4-bromo-5-[[2-(hydroxymethyl)cyclohexyl]methylamino]-2-prop-2-enylpyridazin-3-one
CID 114439667
4-bromo-5-[(3,3-dimethylcyclopentyl)amino]-2-prop-2-enylpyridazin-3-one
CID 114548054
4-bromo-5-(2,3-dihydro-1H-inden-2-ylamino)-2-prop-2-enylpyridazin-3-one
CID 107850738
4-bromo-5-[(6-oxopiperidin-3-yl)amino]-2-prop-2-enylpyridazin-3-one
CID 114437939
4-bromo-2-prop-2-enyl-5-(thian-2-ylmethylamino)pyridazin-3-one
CID 114440415
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-[(4-methylcyclohexyl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114437677
4-bromo-5-[(2-methylpiperidin-4-yl)amino]-2-prop-2-enylpyridazin-3-one
CID 106996090

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(2-hydroxycycloheptyl)amino]-2-prop-2-enylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[(2-hydroxycycloheptyl)amino]-2-prop-2-enylpyridazin-3-one (CID 114441391) is 4-bromo-5-[(2-hydroxycycloheptyl)amino]-2-prop-2-enylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(2-hydroxycycloheptyl)amino]-2-prop-2-enylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(2-hydroxycycloheptyl)amino]-2-prop-2-enylpyridazin-3-one is C=CCn1ncc(NC2CCCCCC2O)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[(2-hydroxycycloheptyl)amino]-2-prop-2-enylpyridazin-3-one?
The InChIKey is HYKQRLFYZXZLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O2/c1-2-8-18-14(20)13(15)11(9-16-18)17-10-6-4-3-5-7-12(10)19/h2,9-10,12,17,19H,1,3-8H2.
What are the key properties of 4-bromo-5-[(2-hydroxycycloheptyl)amino]-2-prop-2-enylpyridazin-3-one?
4-bromo-5-[(2-hydroxycycloheptyl)amino]-2-prop-2-enylpyridazin-3-one has a molecular weight of 342.24 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(2-hydroxycycloheptyl)amino]-2-prop-2-enylpyridazin-3-one is sourced from PubChem (CID 114441391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).