4-bromo-5-(cyclobutylamino)-2-prop-2-enylpyridazin-3-one

C11H14BrN3O — CID 114437022

IUPAC4-bromo-5-(cyclobutylamino)-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NC2CCC2)c(Br)c1=O
InChIInChI=1S/C11H14BrN3O/c1-2-6-15-11(16)10(12)9(7-13-15)14-8-4-3-5-8/h2,7-8,14H,1,3-6H2
InChIKeyGQTMKNVFAHFANL-UHFFFAOYSA-N
MW284.16 g/mol
LogP2.16
Rot. Bonds4

About 4-bromo-5-(cyclobutylamino)-2-prop-2-enylpyridazin-3-one

4-bromo-5-(cyclobutylamino)-2-prop-2-enylpyridazin-3-one (PubChem CID 114437022) has the molecular formula C11H14BrN3O and a molecular weight of 284.16 g/mol. Its IUPAC name is 4-bromo-5-(cyclobutylamino)-2-prop-2-enylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-(cyclobutylamino)-2-prop-2-enylpyridazin-3-one
PubChem CID114437022
Molecular FormulaC11H14BrN3O
Molecular Weight284.16 g/mol
Exact Mass283.03
IUPAC Name4-bromo-5-(cyclobutylamino)-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NC2CCC2)c(Br)c1=O
InChIInChI=1S/C11H14BrN3O/c1-2-6-15-11(16)10(12)9(7-13-15)14-8-4-3-5-8/h2,7-8,14H,1,3-6H2
InChIKeyGQTMKNVFAHFANL-UHFFFAOYSA-N
XLogP2.16
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.16
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-5-[(1-oxothian-4-yl)amino]-2-prop-2-enylpyridazin-3-one
CID 114442367
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
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-[(2-hydroxycycloheptyl)amino]-2-prop-2-enylpyridazin-3-one
CID 114441391
5-[(2-aminocyclopropyl)amino]-4-bromo-2-prop-2-enylpyridazin-3-one
CID 114443890
4-bromo-5-[(2-methylpiperidin-4-yl)amino]-2-prop-2-enylpyridazin-3-one
CID 106996090
4-chloro-5-(cyclohexylamino)-2-prop-2-enylpyridazin-3-one
CID 114431194
4-bromo-5-[(4-methylcyclohexyl)methylamino]-2-prop-2-enylpyridazin-3-one
CID 114437677
4-bromo-5-(cyclooctylamino)-2-propylpyridazin-3-one
CID 114432224
4-bromo-2-prop-2-enyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)pyridazin-3-one
CID 114437396

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(cyclobutylamino)-2-prop-2-enylpyridazin-3-one?
The IUPAC name of 4-bromo-5-(cyclobutylamino)-2-prop-2-enylpyridazin-3-one (CID 114437022) is 4-bromo-5-(cyclobutylamino)-2-prop-2-enylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-(cyclobutylamino)-2-prop-2-enylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-(cyclobutylamino)-2-prop-2-enylpyridazin-3-one is C=CCn1ncc(NC2CCC2)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-(cyclobutylamino)-2-prop-2-enylpyridazin-3-one?
The InChIKey is GQTMKNVFAHFANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3O/c1-2-6-15-11(16)10(12)9(7-13-15)14-8-4-3-5-8/h2,7-8,14H,1,3-6H2.
What are the key properties of 4-bromo-5-(cyclobutylamino)-2-prop-2-enylpyridazin-3-one?
4-bromo-5-(cyclobutylamino)-2-prop-2-enylpyridazin-3-one has a molecular weight of 284.16 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(cyclobutylamino)-2-prop-2-enylpyridazin-3-one is sourced from PubChem (CID 114437022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).