1-[2-(methylaminomethyl)prop-2-enyl]cinnolin-4-one

C13H15N3O — CID 103072007

IUPAC1-[2-(methylaminomethyl)prop-2-enyl]cinnolin-4-one
SMILESC=C(CNC)Cn1ncc(=O)c2ccccc21
InChIInChI=1S/C13H15N3O/c1-10(7-14-2)9-16-12-6-4-3-5-11(12)13(17)8-15-16/h3-6,8,14H,1,7,9H2,2H3
InChIKeySMXZUABOCXOZSW-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.17
Rot. Bonds4

About 1-[2-(methylaminomethyl)prop-2-enyl]cinnolin-4-one

1-[2-(methylaminomethyl)prop-2-enyl]cinnolin-4-one (PubChem CID 103072007) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 1-[2-(methylaminomethyl)prop-2-enyl]cinnolin-4-one.

Molecular Properties

Compound Name1-[2-(methylaminomethyl)prop-2-enyl]cinnolin-4-one
PubChem CID103072007
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name1-[2-(methylaminomethyl)prop-2-enyl]cinnolin-4-one
SMILESC=C(CNC)Cn1ncc(=O)c2ccccc21
InChIInChI=1S/C13H15N3O/c1-10(7-14-2)9-16-12-6-4-3-5-11(12)13(17)8-15-16/h3-6,8,14H,1,7,9H2,2H3
InChIKeySMXZUABOCXOZSW-UHFFFAOYSA-N
XLogP1.17
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-[2-(methylaminomethyl)prop-2-enyl]cinnolin-4-one?
The IUPAC name of 1-[2-(methylaminomethyl)prop-2-enyl]cinnolin-4-one (CID 103072007) is 1-[2-(methylaminomethyl)prop-2-enyl]cinnolin-4-one.
What is the SMILES notation for 1-[2-(methylaminomethyl)prop-2-enyl]cinnolin-4-one?
The canonical SMILES for 1-[2-(methylaminomethyl)prop-2-enyl]cinnolin-4-one is C=C(CNC)Cn1ncc(=O)c2ccccc21.
What is the InChIKey of 1-[2-(methylaminomethyl)prop-2-enyl]cinnolin-4-one?
The InChIKey is SMXZUABOCXOZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-10(7-14-2)9-16-12-6-4-3-5-11(12)13(17)8-15-16/h3-6,8,14H,1,7,9H2,2H3.
What are the key properties of 1-[2-(methylaminomethyl)prop-2-enyl]cinnolin-4-one?
1-[2-(methylaminomethyl)prop-2-enyl]cinnolin-4-one has a molecular weight of 229.28 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methylaminomethyl)prop-2-enyl]cinnolin-4-one is sourced from PubChem (CID 103072007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).