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

C16H14ClN3O — CID 114433799

IUPAC4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-5-chloro-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(Cl)c(NCC2Cc3ccccc32)c1=O
InChIInChI=1S/C16H14ClN3O/c1-2-7-20-16(21)15(14(17)10-19-20)18-9-12-8-11-5-3-4-6-13(11)12/h1,3-6,10,12,18H,7-9H2
InChIKeyVTVXUDXKCXJDPM-UHFFFAOYSA-N
MW299.76 g/mol
LogP2.28
Rot. Bonds4

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

4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-5-chloro-2-prop-2-ynylpyridazin-3-one (PubChem CID 114433799) has the molecular formula C16H14ClN3O and a molecular weight of 299.76 g/mol. Its IUPAC name is 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-5-chloro-2-prop-2-ynylpyridazin-3-one.

Molecular Properties

Compound Name4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-5-chloro-2-prop-2-ynylpyridazin-3-one
PubChem CID114433799
Molecular FormulaC16H14ClN3O
Molecular Weight299.76 g/mol
Exact Mass299.08
IUPAC Name4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-5-chloro-2-prop-2-ynylpyridazin-3-one
SMILESC#CCn1ncc(Cl)c(NCC2Cc3ccccc32)c1=O
InChIInChI=1S/C16H14ClN3O/c1-2-7-20-16(21)15(14(17)10-19-20)18-9-12-8-11-5-3-4-6-13(11)12/h1,3-6,10,12,18H,7-9H2
InChIKeyVTVXUDXKCXJDPM-UHFFFAOYSA-N
XLogP2.28
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 52.28
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

5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-4-bromo-2-prop-2-ynylpyridazin-3-one
CID 114433793
5-chloro-4-(2,3-dihydro-1H-inden-2-ylamino)-2-prop-2-ynylpyridazin-3-one
CID 107850545
5-chloro-4-[(1-methylpyrrolidin-3-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
CID 114433857
5-chloro-4-(propylamino)-2-prop-2-ynylpyridazin-3-one
CID 114431283
2-[(5-chloro-3-oxo-2-prop-2-ynylpyridazin-4-yl)amino]-N-cyclopropylacetamide
CID 114433697
5-chloro-4-[[2-(dimethylamino)-2-methylpropyl]amino]-2-prop-2-ynylpyridazin-3-one
CID 114436161
methyl 3-[(5-chloro-3-oxo-2-prop-2-ynylpyridazin-4-yl)amino]propanoate
CID 114434148
5-chloro-4-[(2,2-dimethylcyclopentyl)amino]-2-prop-2-ynylpyridazin-3-one
CID 114440151
5-chloro-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-prop-2-ynylpyridazin-3-one
CID 107851292
5-chloro-4-(3-hydroxypentylamino)-2-prop-2-ynylpyridazin-3-one
CID 114442936
4-(butan-2-ylamino)-5-chloro-2-prop-2-ynylpyridazin-3-one
CID 114431496
N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-4-(4,5-dichloro-6-oxopyridazin-1-yl)benzenesulfonamide
CID 99812285

Frequently Asked Questions

What is the IUPAC name of 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-5-chloro-2-prop-2-ynylpyridazin-3-one?
The IUPAC name of 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-5-chloro-2-prop-2-ynylpyridazin-3-one (CID 114433799) is 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-5-chloro-2-prop-2-ynylpyridazin-3-one.
What is the SMILES notation for 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-5-chloro-2-prop-2-ynylpyridazin-3-one?
The canonical SMILES for 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-5-chloro-2-prop-2-ynylpyridazin-3-one is C#CCn1ncc(Cl)c(NCC2Cc3ccccc32)c1=O.
What is the InChIKey of 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-5-chloro-2-prop-2-ynylpyridazin-3-one?
The InChIKey is VTVXUDXKCXJDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O/c1-2-7-20-16(21)15(14(17)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 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-5-chloro-2-prop-2-ynylpyridazin-3-one?
4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-5-chloro-2-prop-2-ynylpyridazin-3-one has a molecular weight of 299.76 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-5-chloro-2-prop-2-ynylpyridazin-3-one is sourced from PubChem (CID 114433799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).