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

C21H18N2O3 — CID 2847852

IUPAC2-cyclohexyl-1H-naphtho[2,3-g]indazole-3,6,11-trione
SMILESO=C1c2ccccc2C(=O)c2c1ccc1c(=O)n(C3CCCCC3)[nH]c21
InChIInChI=1S/C21H18N2O3/c24-19-13-8-4-5-9-14(13)20(25)17-15(19)10-11-16-18(17)22-23(21(16)26)12-6-2-1-3-7-12/h4-5,8-12,22H,1-3,6-7H2
InChIKeyPGBGUZRKFRBNBT-UHFFFAOYSA-N
MW346.39 g/mol
LogP3.61
Rot. Bonds1

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

2-cyclohexyl-1H-naphtho[2,3-g]indazole-3,6,11-trione (PubChem CID 2847852) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is 2-cyclohexyl-1H-naphtho[2,3-g]indazole-3,6,11-trione.

Molecular Properties

Compound Name2-cyclohexyl-1H-naphtho[2,3-g]indazole-3,6,11-trione
PubChem CID2847852
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC Name2-cyclohexyl-1H-naphtho[2,3-g]indazole-3,6,11-trione
SMILESO=C1c2ccccc2C(=O)c2c1ccc1c(=O)n(C3CCCCC3)[nH]c21
InChIInChI=1S/C21H18N2O3/c24-19-13-8-4-5-9-14(13)20(25)17-15(19)10-11-16-18(17)22-23(21(16)26)12-6-2-1-3-7-12/h4-5,8-12,22H,1-3,6-7H2
InChIKeyPGBGUZRKFRBNBT-UHFFFAOYSA-N
XLogP3.61
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.61
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-cyclohexyl-1H-naphtho[2,3-g]indazole-3,6,11-trione?
The IUPAC name of 2-cyclohexyl-1H-naphtho[2,3-g]indazole-3,6,11-trione (CID 2847852) is 2-cyclohexyl-1H-naphtho[2,3-g]indazole-3,6,11-trione.
What is the SMILES notation for 2-cyclohexyl-1H-naphtho[2,3-g]indazole-3,6,11-trione?
The canonical SMILES for 2-cyclohexyl-1H-naphtho[2,3-g]indazole-3,6,11-trione is O=C1c2ccccc2C(=O)c2c1ccc1c(=O)n(C3CCCCC3)[nH]c21.
What is the InChIKey of 2-cyclohexyl-1H-naphtho[2,3-g]indazole-3,6,11-trione?
The InChIKey is PGBGUZRKFRBNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3/c24-19-13-8-4-5-9-14(13)20(25)17-15(19)10-11-16-18(17)22-23(21(16)26)12-6-2-1-3-7-12/h4-5,8-12,22H,1-3,6-7H2.
What are the key properties of 2-cyclohexyl-1H-naphtho[2,3-g]indazole-3,6,11-trione?
2-cyclohexyl-1H-naphtho[2,3-g]indazole-3,6,11-trione has a molecular weight of 346.39 g/mol, XLogP of 3.61, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-1H-naphtho[2,3-g]indazole-3,6,11-trione is sourced from PubChem (CID 2847852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).