7-amino-1-benzyl-3-methylquinoline-2,4-dione

C17H16N2O2 — CID 83516927

IUPAC7-amino-1-benzyl-3-methylquinoline-2,4-dione
SMILESCC1C(=O)c2ccc(N)cc2N(Cc2ccccc2)C1=O
InChIInChI=1S/C17H16N2O2/c1-11-16(20)14-8-7-13(18)9-15(14)19(17(11)21)10-12-5-3-2-4-6-12/h2-9,11H,10,18H2,1H3
InChIKeyXEGBJYHJNGHJDY-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.63
Rot. Bonds2

About 7-amino-1-benzyl-3-methylquinoline-2,4-dione

7-amino-1-benzyl-3-methylquinoline-2,4-dione (PubChem CID 83516927) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 7-amino-1-benzyl-3-methylquinoline-2,4-dione.

Molecular Properties

Compound Name7-amino-1-benzyl-3-methylquinoline-2,4-dione
PubChem CID83516927
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name7-amino-1-benzyl-3-methylquinoline-2,4-dione
SMILESCC1C(=O)c2ccc(N)cc2N(Cc2ccccc2)C1=O
InChIInChI=1S/C17H16N2O2/c1-11-16(20)14-8-7-13(18)9-15(14)19(17(11)21)10-12-5-3-2-4-6-12/h2-9,11H,10,18H2,1H3
InChIKeyXEGBJYHJNGHJDY-UHFFFAOYSA-N
XLogP2.63
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-amino-1-benzyl-3-methylquinoline-2,4-dione?
The IUPAC name of 7-amino-1-benzyl-3-methylquinoline-2,4-dione (CID 83516927) is 7-amino-1-benzyl-3-methylquinoline-2,4-dione.
What is the SMILES notation for 7-amino-1-benzyl-3-methylquinoline-2,4-dione?
The canonical SMILES for 7-amino-1-benzyl-3-methylquinoline-2,4-dione is CC1C(=O)c2ccc(N)cc2N(Cc2ccccc2)C1=O.
What is the InChIKey of 7-amino-1-benzyl-3-methylquinoline-2,4-dione?
The InChIKey is XEGBJYHJNGHJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-11-16(20)14-8-7-13(18)9-15(14)19(17(11)21)10-12-5-3-2-4-6-12/h2-9,11H,10,18H2,1H3.
What are the key properties of 7-amino-1-benzyl-3-methylquinoline-2,4-dione?
7-amino-1-benzyl-3-methylquinoline-2,4-dione has a molecular weight of 280.33 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-1-benzyl-3-methylquinoline-2,4-dione is sourced from PubChem (CID 83516927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).