2-(2,5-dimethylphenyl)-1H-naphtho[2,3-g]indazole-3,6,11-trione

C23H16N2O3 — CID 2847625

IUPAC2-(2,5-dimethylphenyl)-1H-naphtho[2,3-g]indazole-3,6,11-trione
SMILESCc1ccc(C)c(-n2[nH]c3c4c(ccc3c2=O)C(=O)c2ccccc2C4=O)c1
InChIInChI=1S/C23H16N2O3/c1-12-7-8-13(2)18(11-12)25-23(28)17-10-9-16-19(20(17)24-25)22(27)15-6-4-3-5-14(15)21(16)26/h3-11,24H,1-2H3
InChIKeyYLEZXSKABRLMNO-UHFFFAOYSA-N
MW368.39 g/mol
LogP3.71
Rot. Bonds1

About 2-(2,5-dimethylphenyl)-1H-naphtho[2,3-g]indazole-3,6,11-trione

2-(2,5-dimethylphenyl)-1H-naphtho[2,3-g]indazole-3,6,11-trione (PubChem CID 2847625) has the molecular formula C23H16N2O3 and a molecular weight of 368.39 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)-1H-naphtho[2,3-g]indazole-3,6,11-trione.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)-1H-naphtho[2,3-g]indazole-3,6,11-trione
PubChem CID2847625
Molecular FormulaC23H16N2O3
Molecular Weight368.39 g/mol
Exact Mass368.12
IUPAC Name2-(2,5-dimethylphenyl)-1H-naphtho[2,3-g]indazole-3,6,11-trione
SMILESCc1ccc(C)c(-n2[nH]c3c4c(ccc3c2=O)C(=O)c2ccccc2C4=O)c1
InChIInChI=1S/C23H16N2O3/c1-12-7-8-13(2)18(11-12)25-23(28)17-10-9-16-19(20(17)24-25)22(27)15-6-4-3-5-14(15)21(16)26/h3-11,24H,1-2H3
InChIKeyYLEZXSKABRLMNO-UHFFFAOYSA-N
XLogP3.71
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)-1H-naphtho[2,3-g]indazole-3,6,11-trione?
The IUPAC name of 2-(2,5-dimethylphenyl)-1H-naphtho[2,3-g]indazole-3,6,11-trione (CID 2847625) is 2-(2,5-dimethylphenyl)-1H-naphtho[2,3-g]indazole-3,6,11-trione.
What is the SMILES notation for 2-(2,5-dimethylphenyl)-1H-naphtho[2,3-g]indazole-3,6,11-trione?
The canonical SMILES for 2-(2,5-dimethylphenyl)-1H-naphtho[2,3-g]indazole-3,6,11-trione is Cc1ccc(C)c(-n2[nH]c3c4c(ccc3c2=O)C(=O)c2ccccc2C4=O)c1.
What is the InChIKey of 2-(2,5-dimethylphenyl)-1H-naphtho[2,3-g]indazole-3,6,11-trione?
The InChIKey is YLEZXSKABRLMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O3/c1-12-7-8-13(2)18(11-12)25-23(28)17-10-9-16-19(20(17)24-25)22(27)15-6-4-3-5-14(15)21(16)26/h3-11,24H,1-2H3.
What are the key properties of 2-(2,5-dimethylphenyl)-1H-naphtho[2,3-g]indazole-3,6,11-trione?
2-(2,5-dimethylphenyl)-1H-naphtho[2,3-g]indazole-3,6,11-trione has a molecular weight of 368.39 g/mol, XLogP of 3.71, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenyl)-1H-naphtho[2,3-g]indazole-3,6,11-trione is sourced from PubChem (CID 2847625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).