3-but-3-enyl-2H-quinazoline

C12H14N2 — CID 175895386

IUPAC3-but-3-enyl-2H-quinazoline
SMILESC=CCCN1C=c2ccccc2=NC1
InChIInChI=1S/C12H14N2/c1-2-3-8-14-9-11-6-4-5-7-12(11)13-10-14/h2,4-7,9H,1,3,8,10H2
InChIKeyJGSOFHAKNPSZQD-UHFFFAOYSA-N
MW186.26 g/mol
LogP0.89
Rot. Bonds3

About 3-but-3-enyl-2H-quinazoline

3-but-3-enyl-2H-quinazoline (PubChem CID 175895386) has the molecular formula C12H14N2 and a molecular weight of 186.26 g/mol. Its IUPAC name is 3-but-3-enyl-2H-quinazoline.

Molecular Properties

Compound Name3-but-3-enyl-2H-quinazoline
PubChem CID175895386
Molecular FormulaC12H14N2
Molecular Weight186.26 g/mol
Exact Mass186.12
IUPAC Name3-but-3-enyl-2H-quinazoline
SMILESC=CCCN1C=c2ccccc2=NC1
InChIInChI=1S/C12H14N2/c1-2-3-8-14-9-11-6-4-5-7-12(11)13-10-14/h2,4-7,9H,1,3,8,10H2
InChIKeyJGSOFHAKNPSZQD-UHFFFAOYSA-N
XLogP0.89
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.26
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-but-3-enyl-2H-quinazoline?
The IUPAC name of 3-but-3-enyl-2H-quinazoline (CID 175895386) is 3-but-3-enyl-2H-quinazoline.
What is the SMILES notation for 3-but-3-enyl-2H-quinazoline?
The canonical SMILES for 3-but-3-enyl-2H-quinazoline is C=CCCN1C=c2ccccc2=NC1.
What is the InChIKey of 3-but-3-enyl-2H-quinazoline?
The InChIKey is JGSOFHAKNPSZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2/c1-2-3-8-14-9-11-6-4-5-7-12(11)13-10-14/h2,4-7,9H,1,3,8,10H2.
What are the key properties of 3-but-3-enyl-2H-quinazoline?
3-but-3-enyl-2H-quinazoline has a molecular weight of 186.26 g/mol, XLogP of 0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-enyl-2H-quinazoline is sourced from PubChem (CID 175895386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).