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

C22H14N2O3 — CID 3126078

IUPAC2-(3-methylphenyl)-1H-naphtho[2,3-g]indazole-3,6,11-trione
SMILESCc1cccc(-n2[nH]c3c4c(ccc3c2=O)C(=O)c2ccccc2C4=O)c1
InChIInChI=1S/C22H14N2O3/c1-12-5-4-6-13(11-12)24-22(27)17-10-9-16-18(19(17)23-24)21(26)15-8-3-2-7-14(15)20(16)25/h2-11,23H,1H3
InChIKeyYXGILANZIAAYJB-UHFFFAOYSA-N
MW354.37 g/mol
LogP3.40
Rot. Bonds1

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

2-(3-methylphenyl)-1H-naphtho[2,3-g]indazole-3,6,11-trione (PubChem CID 3126078) has the molecular formula C22H14N2O3 and a molecular weight of 354.37 g/mol. Its IUPAC name is 2-(3-methylphenyl)-1H-naphtho[2,3-g]indazole-3,6,11-trione.

Molecular Properties

Compound Name2-(3-methylphenyl)-1H-naphtho[2,3-g]indazole-3,6,11-trione
PubChem CID3126078
Molecular FormulaC22H14N2O3
Molecular Weight354.37 g/mol
Exact Mass354.10
IUPAC Name2-(3-methylphenyl)-1H-naphtho[2,3-g]indazole-3,6,11-trione
SMILESCc1cccc(-n2[nH]c3c4c(ccc3c2=O)C(=O)c2ccccc2C4=O)c1
InChIInChI=1S/C22H14N2O3/c1-12-5-4-6-13(11-12)24-22(27)17-10-9-16-18(19(17)23-24)21(26)15-8-3-2-7-14(15)20(16)25/h2-11,23H,1H3
InChIKeyYXGILANZIAAYJB-UHFFFAOYSA-N
XLogP3.40
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 53.40
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-(3-methylphenyl)-1H-naphtho[2,3-g]indazole-3,6,11-trione?
The IUPAC name of 2-(3-methylphenyl)-1H-naphtho[2,3-g]indazole-3,6,11-trione (CID 3126078) is 2-(3-methylphenyl)-1H-naphtho[2,3-g]indazole-3,6,11-trione.
What is the SMILES notation for 2-(3-methylphenyl)-1H-naphtho[2,3-g]indazole-3,6,11-trione?
The canonical SMILES for 2-(3-methylphenyl)-1H-naphtho[2,3-g]indazole-3,6,11-trione is Cc1cccc(-n2[nH]c3c4c(ccc3c2=O)C(=O)c2ccccc2C4=O)c1.
What is the InChIKey of 2-(3-methylphenyl)-1H-naphtho[2,3-g]indazole-3,6,11-trione?
The InChIKey is YXGILANZIAAYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2O3/c1-12-5-4-6-13(11-12)24-22(27)17-10-9-16-18(19(17)23-24)21(26)15-8-3-2-7-14(15)20(16)25/h2-11,23H,1H3.
What are the key properties of 2-(3-methylphenyl)-1H-naphtho[2,3-g]indazole-3,6,11-trione?
2-(3-methylphenyl)-1H-naphtho[2,3-g]indazole-3,6,11-trione has a molecular weight of 354.37 g/mol, XLogP of 3.40, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-1H-naphtho[2,3-g]indazole-3,6,11-trione is sourced from PubChem (CID 3126078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).