2-(4-amino-2-methylphenyl)-4H-isoquinoline-1,3-dione

C16H14N2O2 — CID 43123740

IUPAC2-(4-amino-2-methylphenyl)-4H-isoquinoline-1,3-dione
SMILESCc1cc(N)ccc1N1C(=O)Cc2ccccc2C1=O
InChIInChI=1S/C16H14N2O2/c1-10-8-12(17)6-7-14(10)18-15(19)9-11-4-2-3-5-13(11)16(18)20/h2-8H,9,17H2,1H3
InChIKeyNAJXMCVRLOZFTK-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.31
Rot. Bonds1

About 2-(4-amino-2-methylphenyl)-4H-isoquinoline-1,3-dione

2-(4-amino-2-methylphenyl)-4H-isoquinoline-1,3-dione (PubChem CID 43123740) has the molecular formula C16H14N2O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-(4-amino-2-methylphenyl)-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(4-amino-2-methylphenyl)-4H-isoquinoline-1,3-dione
PubChem CID43123740
Molecular FormulaC16H14N2O2
Molecular Weight266.30 g/mol
Exact Mass266.11
IUPAC Name2-(4-amino-2-methylphenyl)-4H-isoquinoline-1,3-dione
SMILESCc1cc(N)ccc1N1C(=O)Cc2ccccc2C1=O
InChIInChI=1S/C16H14N2O2/c1-10-8-12(17)6-7-14(10)18-15(19)9-11-4-2-3-5-13(11)16(18)20/h2-8H,9,17H2,1H3
InChIKeyNAJXMCVRLOZFTK-UHFFFAOYSA-N
XLogP2.31
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_K(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2-methylphenyl)-4H-isoquinoline-1,3-dione?
The IUPAC name of 2-(4-amino-2-methylphenyl)-4H-isoquinoline-1,3-dione (CID 43123740) is 2-(4-amino-2-methylphenyl)-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 2-(4-amino-2-methylphenyl)-4H-isoquinoline-1,3-dione?
The canonical SMILES for 2-(4-amino-2-methylphenyl)-4H-isoquinoline-1,3-dione is Cc1cc(N)ccc1N1C(=O)Cc2ccccc2C1=O.
What is the InChIKey of 2-(4-amino-2-methylphenyl)-4H-isoquinoline-1,3-dione?
The InChIKey is NAJXMCVRLOZFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2/c1-10-8-12(17)6-7-14(10)18-15(19)9-11-4-2-3-5-13(11)16(18)20/h2-8H,9,17H2,1H3.
What are the key properties of 2-(4-amino-2-methylphenyl)-4H-isoquinoline-1,3-dione?
2-(4-amino-2-methylphenyl)-4H-isoquinoline-1,3-dione has a molecular weight of 266.30 g/mol, XLogP of 2.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2-methylphenyl)-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 43123740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).