2-tert-butyl-1H-naphtho[2,3-g]indazole-3,6,11-trione

C19H16N2O3 — CID 2847380

IUPAC2-tert-butyl-1H-naphtho[2,3-g]indazole-3,6,11-trione
SMILESCC(C)(C)n1[nH]c2c3c(ccc2c1=O)C(=O)c1ccccc1C3=O
InChIInChI=1S/C19H16N2O3/c1-19(2,3)21-18(24)13-9-8-12-14(15(13)20-21)17(23)11-7-5-4-6-10(11)16(12)22/h4-9,20H,1-3H3
InChIKeyWORUOLICSOMHPR-UHFFFAOYSA-N
MW320.35 g/mol
LogP2.86
Rot. Bonds

About 2-tert-butyl-1H-naphtho[2,3-g]indazole-3,6,11-trione

2-tert-butyl-1H-naphtho[2,3-g]indazole-3,6,11-trione (PubChem CID 2847380) has the molecular formula C19H16N2O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is 2-tert-butyl-1H-naphtho[2,3-g]indazole-3,6,11-trione.

Molecular Properties

Compound Name2-tert-butyl-1H-naphtho[2,3-g]indazole-3,6,11-trione
PubChem CID2847380
Molecular FormulaC19H16N2O3
Molecular Weight320.35 g/mol
Exact Mass320.12
IUPAC Name2-tert-butyl-1H-naphtho[2,3-g]indazole-3,6,11-trione
SMILESCC(C)(C)n1[nH]c2c3c(ccc2c1=O)C(=O)c1ccccc1C3=O
InChIInChI=1S/C19H16N2O3/c1-19(2,3)21-18(24)13-9-8-12-14(15(13)20-21)17(23)11-7-5-4-6-10(11)16(12)22/h4-9,20H,1-3H3
InChIKeyWORUOLICSOMHPR-UHFFFAOYSA-N
XLogP2.86
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.86
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-tert-butyl-1H-naphtho[2,3-g]indazole-3,6,11-trione?
The IUPAC name of 2-tert-butyl-1H-naphtho[2,3-g]indazole-3,6,11-trione (CID 2847380) is 2-tert-butyl-1H-naphtho[2,3-g]indazole-3,6,11-trione.
What is the SMILES notation for 2-tert-butyl-1H-naphtho[2,3-g]indazole-3,6,11-trione?
The canonical SMILES for 2-tert-butyl-1H-naphtho[2,3-g]indazole-3,6,11-trione is CC(C)(C)n1[nH]c2c3c(ccc2c1=O)C(=O)c1ccccc1C3=O.
What is the InChIKey of 2-tert-butyl-1H-naphtho[2,3-g]indazole-3,6,11-trione?
The InChIKey is WORUOLICSOMHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3/c1-19(2,3)21-18(24)13-9-8-12-14(15(13)20-21)17(23)11-7-5-4-6-10(11)16(12)22/h4-9,20H,1-3H3.
What are the key properties of 2-tert-butyl-1H-naphtho[2,3-g]indazole-3,6,11-trione?
2-tert-butyl-1H-naphtho[2,3-g]indazole-3,6,11-trione has a molecular weight of 320.35 g/mol, XLogP of 2.86, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1H-naphtho[2,3-g]indazole-3,6,11-trione is sourced from PubChem (CID 2847380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).