1,8a-dihydrophthalazine;but-2-ene

C12H16N2 — CID 144612678

IUPAC1,8a-dihydrophthalazine;but-2-ene
SMILESC1=CC2=CN=NCC2C=C1.CC=CC
InChIInChI=1S/C8H8N2.C4H8/c1-2-4-8-6-10-9-5-7(8)3-1;1-3-4-2/h1-5,8H,6H2;3-4H,1-2H3
InChIKeyQGXOQZVGKDYJAV-UHFFFAOYSA-N
MW188.27 g/mol
LogP3.66
Rot. Bonds

About 1,8a-dihydrophthalazine;but-2-ene

1,8a-dihydrophthalazine;but-2-ene (PubChem CID 144612678) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 1,8a-dihydrophthalazine;but-2-ene.

Molecular Properties

Compound Name1,8a-dihydrophthalazine;but-2-ene
PubChem CID144612678
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name1,8a-dihydrophthalazine;but-2-ene
SMILESC1=CC2=CN=NCC2C=C1.CC=CC
InChIInChI=1S/C8H8N2.C4H8/c1-2-4-8-6-10-9-5-7(8)3-1;1-3-4-2/h1-5,8H,6H2;3-4H,1-2H3
InChIKeyQGXOQZVGKDYJAV-UHFFFAOYSA-N
XLogP3.66
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8-Methyl-1,4,4a,5-tetrahydrophthalazine
CID 91357672
1-[4-(Azidomethyl)cyclohexa-1,5-dien-1-yl]-4-methylcyclohexa-1,3-diene
CID 118227562
[(Z)-(6-methylcyclohexa-2,4-dien-1-ylidene)methyl]diazene
CID 138642887
(3E,4Z)-3-(3-methylbutylidene)-4-prop-2-enylidenepyridazine
CID 139378881
methyl-[(1Z,3Z)-6-methylhepta-1,3-dienyl]diazene
CID 139436610
5-(Azidomethylidene)-6-methylcyclohexa-1,3-diene
CID 141360900
5-(Azidomethylidene)-2-methylcyclohexa-1,3-diene
CID 141360902
1,8a-Dihydrophthalazine
CID 142619253
4,5-Bis(ethenyl)-6-methyl-3,4-dihydropyridazine
CID 142987025
7-Methyl-4a,8a-dihydrocinnoline
CID 163775786
ethane;methyl-[(Z)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]diazene
CID 165119765
2-(Azidomethyl)-2,3-dihydronaphthalene
CID 174511419

Frequently Asked Questions

What is the IUPAC name of 1,8a-dihydrophthalazine;but-2-ene?
The IUPAC name of 1,8a-dihydrophthalazine;but-2-ene (CID 144612678) is 1,8a-dihydrophthalazine;but-2-ene.
What is the SMILES notation for 1,8a-dihydrophthalazine;but-2-ene?
The canonical SMILES for 1,8a-dihydrophthalazine;but-2-ene is C1=CC2=CN=NCC2C=C1.CC=CC.
What is the InChIKey of 1,8a-dihydrophthalazine;but-2-ene?
The InChIKey is QGXOQZVGKDYJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2.C4H8/c1-2-4-8-6-10-9-5-7(8)3-1;1-3-4-2/h1-5,8H,6H2;3-4H,1-2H3.
What are the key properties of 1,8a-dihydrophthalazine;but-2-ene?
1,8a-dihydrophthalazine;but-2-ene has a molecular weight of 188.27 g/mol, XLogP of 3.66, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8a-dihydrophthalazine;but-2-ene is sourced from PubChem (CID 144612678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).