5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-4-bromo-2-prop-2-ynylpyridazin-3-one

C16H14BrN3O — CID 114433793

IUPAC5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-4-bromo-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(NCC2Cc3ccccc32)c(Br)c1=O
InChIInChI=1S/C16H14BrN3O/c1-2-7-20-16(21)15(17)14(10-19-20)18-9-12-8-11-5-3-4-6-13(11)12/h1,3-6,10,12,18H,7-9H2
InChIKeyYZRKYWUYRSGGKH-UHFFFAOYSA-N
MW344.21 g/mol
LogP2.39
Rot. Bonds4

About 5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-4-bromo-2-prop-2-ynylpyridazin-3-one

5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-4-bromo-2-prop-2-ynylpyridazin-3-one (PubChem CID 114433793) has the molecular formula C16H14BrN3O and a molecular weight of 344.21 g/mol. Its IUPAC name is 5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-4-bromo-2-prop-2-ynylpyridazin-3-one.

Molecular Properties

Compound Name5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-4-bromo-2-prop-2-ynylpyridazin-3-one
PubChem CID114433793
Molecular FormulaC16H14BrN3O
Molecular Weight344.21 g/mol
Exact Mass343.03
IUPAC Name5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-4-bromo-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(NCC2Cc3ccccc32)c(Br)c1=O
InChIInChI=1S/C16H14BrN3O/c1-2-7-20-16(21)15(17)14(10-19-20)18-9-12-8-11-5-3-4-6-13(11)12/h1,3-6,10,12,18H,7-9H2
InChIKeyYZRKYWUYRSGGKH-UHFFFAOYSA-N
XLogP2.39
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-5-chloro-2-prop-2-ynylpyridazin-3-one
CID 114433799
4-bromo-5-(3-phenylpropylamino)-2-prop-2-ynylpyridazin-3-one
CID 114433987
4-bromo-5-[(1-ethylpiperidin-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
CID 114436224
4-bromo-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
CID 107389371
4-bromo-5-(2-cyclopropylpropan-2-ylamino)-2-prop-2-ynylpyridazin-3-one
CID 114111348
4-bromo-5-[(1-methylpyrazol-4-yl)amino]-2-prop-2-ynylpyridazin-3-one
CID 114433458
4-bromo-5-[(3-bromothiophen-2-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
CID 114440356
4-bromo-5-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-prop-2-ynylpyridazin-3-one
CID 114440890
4-bromo-5-[(1-hydroxy-3-methylcyclohexyl)methylamino]-2-prop-2-ynylpyridazin-3-one
CID 114439345
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-tert-butylaniline
CID 66419104
4-bromo-5-(3-morpholin-4-ylpropylamino)-2-prop-2-ynylpyridazin-3-one
CID 114432939
4-bromo-5-[(2-methylpyrimidin-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
CID 114434402

Frequently Asked Questions

What is the IUPAC name of 5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-4-bromo-2-prop-2-ynylpyridazin-3-one?
The IUPAC name of 5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-4-bromo-2-prop-2-ynylpyridazin-3-one (CID 114433793) is 5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-4-bromo-2-prop-2-ynylpyridazin-3-one.
What is the SMILES notation for 5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-4-bromo-2-prop-2-ynylpyridazin-3-one?
The canonical SMILES for 5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-4-bromo-2-prop-2-ynylpyridazin-3-one is C#CCn1ncc(NCC2Cc3ccccc32)c(Br)c1=O.
What is the InChIKey of 5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-4-bromo-2-prop-2-ynylpyridazin-3-one?
The InChIKey is YZRKYWUYRSGGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O/c1-2-7-20-16(21)15(17)14(10-19-20)18-9-12-8-11-5-3-4-6-13(11)12/h1,3-6,10,12,18H,7-9H2.
What are the key properties of 5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-4-bromo-2-prop-2-ynylpyridazin-3-one?
5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-4-bromo-2-prop-2-ynylpyridazin-3-one has a molecular weight of 344.21 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-4-bromo-2-prop-2-ynylpyridazin-3-one is sourced from PubChem (CID 114433793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).