7-imino-3-methyl-10,12-dioxo-11-phenyl-3,6,11-triazatricyclo[7.3.0.02,6]dodeca-1,4,8-triene-8-carbonitrile

C17H11N5O2 — CID 102254421

IUPAC7-imino-3-methyl-10,12-dioxo-11-phenyl-3,6,11-triazatricyclo[7.3.0.02,6]dodeca-1,4,8-triene-8-carbonitrile
SMILES[H]/N=c1/c(C#N)c2c(c3n(C)ccn13)C(=O)N(c1ccccc1)C2=O
InChIInChI=1S/C17H11N5O2/c1-20-7-8-21-14(19)11(9-18)12-13(15(20)21)17(24)22(16(12)23)10-5-3-2-4-6-10/h2-8,19H,1H3/b19-14-
InChIKeyAWFLPYVSPRQXNH-RGEXLXHISA-N
MW317.31 g/mol
LogP1.43
Rot. Bonds1

About 7-imino-3-methyl-10,12-dioxo-11-phenyl-3,6,11-triazatricyclo[7.3.0.02,6]dodeca-1,4,8-triene-8-carbonitrile

7-imino-3-methyl-10,12-dioxo-11-phenyl-3,6,11-triazatricyclo[7.3.0.02,6]dodeca-1,4,8-triene-8-carbonitrile (PubChem CID 102254421) has the molecular formula C17H11N5O2 and a molecular weight of 317.31 g/mol. Its IUPAC name is 7-imino-3-methyl-10,12-dioxo-11-phenyl-3,6,11-triazatricyclo[7.3.0.02,6]dodeca-1,4,8-triene-8-carbonitrile.

Molecular Properties

Compound Name7-imino-3-methyl-10,12-dioxo-11-phenyl-3,6,11-triazatricyclo[7.3.0.02,6]dodeca-1,4,8-triene-8-carbonitrile
PubChem CID102254421
Molecular FormulaC17H11N5O2
Molecular Weight317.31 g/mol
Exact Mass317.09
IUPAC Name7-imino-3-methyl-10,12-dioxo-11-phenyl-3,6,11-triazatricyclo[7.3.0.02,6]dodeca-1,4,8-triene-8-carbonitrile
SMILES[H]/N=c1/c(C#N)c2c(c3n(C)ccn13)C(=O)N(c1ccccc1)C2=O
InChIInChI=1S/C17H11N5O2/c1-20-7-8-21-14(19)11(9-18)12-13(15(20)21)17(24)22(16(12)23)10-5-3-2-4-6-10/h2-8,19H,1H3/b19-14-
InChIKeyAWFLPYVSPRQXNH-RGEXLXHISA-N
XLogP1.43
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-imino-3-methyl-10,12-dioxo-11-phenyl-3,6,11-triazatricyclo[7.3.0.02,6]dodeca-1,4,8-triene-8-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-imino-3-methyl-10,12-dioxo-11-phenyl-3,6,11-triazatricyclo[7.3.0.02,6]dodeca-1,4,8-triene-8-carbonitrile?
The IUPAC name of 7-imino-3-methyl-10,12-dioxo-11-phenyl-3,6,11-triazatricyclo[7.3.0.02,6]dodeca-1,4,8-triene-8-carbonitrile (CID 102254421) is 7-imino-3-methyl-10,12-dioxo-11-phenyl-3,6,11-triazatricyclo[7.3.0.02,6]dodeca-1,4,8-triene-8-carbonitrile.
What is the SMILES notation for 7-imino-3-methyl-10,12-dioxo-11-phenyl-3,6,11-triazatricyclo[7.3.0.02,6]dodeca-1,4,8-triene-8-carbonitrile?
The canonical SMILES for 7-imino-3-methyl-10,12-dioxo-11-phenyl-3,6,11-triazatricyclo[7.3.0.02,6]dodeca-1,4,8-triene-8-carbonitrile is [H]/N=c1/c(C#N)c2c(c3n(C)ccn13)C(=O)N(c1ccccc1)C2=O.
What is the InChIKey of 7-imino-3-methyl-10,12-dioxo-11-phenyl-3,6,11-triazatricyclo[7.3.0.02,6]dodeca-1,4,8-triene-8-carbonitrile?
The InChIKey is AWFLPYVSPRQXNH-RGEXLXHISA-N. The full InChI is InChI=1S/C17H11N5O2/c1-20-7-8-21-14(19)11(9-18)12-13(15(20)21)17(24)22(16(12)23)10-5-3-2-4-6-10/h2-8,19H,1H3/b19-14-.
What are the key properties of 7-imino-3-methyl-10,12-dioxo-11-phenyl-3,6,11-triazatricyclo[7.3.0.02,6]dodeca-1,4,8-triene-8-carbonitrile?
7-imino-3-methyl-10,12-dioxo-11-phenyl-3,6,11-triazatricyclo[7.3.0.02,6]dodeca-1,4,8-triene-8-carbonitrile has a molecular weight of 317.31 g/mol, XLogP of 1.43, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-imino-3-methyl-10,12-dioxo-11-phenyl-3,6,11-triazatricyclo[7.3.0.02,6]dodeca-1,4,8-triene-8-carbonitrile is sourced from PubChem (CID 102254421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).