2-methyl-3-prop-2-enylquinazolin-1-ium-4-one

C12H13N2O+ — CID 4016017

IUPAC2-methyl-3-prop-2-enylquinazolin-1-ium-4-one
SMILESC=CCn1c(C)[nH+]c2ccccc2c1=O
InChIInChI=1S/C12H12N2O/c1-3-8-14-9(2)13-11-7-5-4-6-10(11)12(14)15/h3-7H,1,8H2,2H3/p+1
InChIKeyPYGNWUGUYGQPHC-UHFFFAOYSA-O
MW201.25 g/mol
LogP1.31
Rot. Bonds2

About 2-methyl-3-prop-2-enylquinazolin-1-ium-4-one

2-methyl-3-prop-2-enylquinazolin-1-ium-4-one (PubChem CID 4016017) has the molecular formula C12H13N2O+ and a molecular weight of 201.25 g/mol. Its IUPAC name is 2-methyl-3-prop-2-enylquinazolin-1-ium-4-one.

Molecular Properties

Compound Name2-methyl-3-prop-2-enylquinazolin-1-ium-4-one
PubChem CID4016017
Molecular FormulaC12H13N2O+
Molecular Weight201.25 g/mol
Exact Mass201.10
IUPAC Name2-methyl-3-prop-2-enylquinazolin-1-ium-4-one
SMILESC=CCn1c(C)[nH+]c2ccccc2c1=O
InChIInChI=1S/C12H12N2O/c1-3-8-14-9(2)13-11-7-5-4-6-10(11)12(14)15/h3-7H,1,8H2,2H3/p+1
InChIKeyPYGNWUGUYGQPHC-UHFFFAOYSA-O
XLogP1.31
TPSA36.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 51.31
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 2-methyl-3-prop-2-enylquinazolin-1-ium-4-one?
The IUPAC name of 2-methyl-3-prop-2-enylquinazolin-1-ium-4-one (CID 4016017) is 2-methyl-3-prop-2-enylquinazolin-1-ium-4-one.
What is the SMILES notation for 2-methyl-3-prop-2-enylquinazolin-1-ium-4-one?
The canonical SMILES for 2-methyl-3-prop-2-enylquinazolin-1-ium-4-one is C=CCn1c(C)[nH+]c2ccccc2c1=O.
What is the InChIKey of 2-methyl-3-prop-2-enylquinazolin-1-ium-4-one?
The InChIKey is PYGNWUGUYGQPHC-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H12N2O/c1-3-8-14-9(2)13-11-7-5-4-6-10(11)12(14)15/h3-7H,1,8H2,2H3/p+1.
What are the key properties of 2-methyl-3-prop-2-enylquinazolin-1-ium-4-one?
2-methyl-3-prop-2-enylquinazolin-1-ium-4-one has a molecular weight of 201.25 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-prop-2-enylquinazolin-1-ium-4-one is sourced from PubChem (CID 4016017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).