1-heptyl-2-methyl-9H-carbazole-3,4-dione

C20H23NO2 — CID 10335508

IUPAC1-heptyl-2-methyl-9H-carbazole-3,4-dione
SMILESCCCCCCCC1=C(C)C(=O)C(=O)c2c1[nH]c1ccccc21
InChIInChI=1S/C20H23NO2/c1-3-4-5-6-7-10-14-13(2)19(22)20(23)17-15-11-8-9-12-16(15)21-18(14)17/h8-9,11-12,21H,3-7,10H2,1-2H3
InChIKeyXFGOIZUEQXLEAH-UHFFFAOYSA-N
MW309.41 g/mol
LogP5.07
Rot. Bonds6

About 1-heptyl-2-methyl-9H-carbazole-3,4-dione

1-heptyl-2-methyl-9H-carbazole-3,4-dione (PubChem CID 10335508) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is 1-heptyl-2-methyl-9H-carbazole-3,4-dione.

Molecular Properties

Compound Name1-heptyl-2-methyl-9H-carbazole-3,4-dione
PubChem CID10335508
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Name1-heptyl-2-methyl-9H-carbazole-3,4-dione
SMILESCCCCCCCC1=C(C)C(=O)C(=O)c2c1[nH]c1ccccc21
InChIInChI=1S/C20H23NO2/c1-3-4-5-6-7-10-14-13(2)19(22)20(23)17-15-11-8-9-12-16(15)21-18(14)17/h8-9,11-12,21H,3-7,10H2,1-2H3
InChIKeyXFGOIZUEQXLEAH-UHFFFAOYSA-N
XLogP5.07
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.41
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-heptyl-2-methyl-9H-carbazole-3,4-dione?
The IUPAC name of 1-heptyl-2-methyl-9H-carbazole-3,4-dione (CID 10335508) is 1-heptyl-2-methyl-9H-carbazole-3,4-dione.
What is the SMILES notation for 1-heptyl-2-methyl-9H-carbazole-3,4-dione?
The canonical SMILES for 1-heptyl-2-methyl-9H-carbazole-3,4-dione is CCCCCCCC1=C(C)C(=O)C(=O)c2c1[nH]c1ccccc21.
What is the InChIKey of 1-heptyl-2-methyl-9H-carbazole-3,4-dione?
The InChIKey is XFGOIZUEQXLEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2/c1-3-4-5-6-7-10-14-13(2)19(22)20(23)17-15-11-8-9-12-16(15)21-18(14)17/h8-9,11-12,21H,3-7,10H2,1-2H3.
What are the key properties of 1-heptyl-2-methyl-9H-carbazole-3,4-dione?
1-heptyl-2-methyl-9H-carbazole-3,4-dione has a molecular weight of 309.41 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-2-methyl-9H-carbazole-3,4-dione is sourced from PubChem (CID 10335508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).