9-ethyl-3-nitrocarbazole

C28H24N4O4 — CID 139053303

IUPAC9-ethyl-3-nitrocarbazole
SMILESCCn1c2ccccc2c2cc([N+](=O)[O-])ccc21.CCn1c2ccccc2c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/2C14H12N2O2/c2*1-2-15-13-6-4-3-5-11(13)12-9-10(16(17)18)7-8-14(12)15/h2*3-9H,2H2,1H3
InChIKeyCBUNCFJCSLYKAI-UHFFFAOYSA-N
MW480.52 g/mol
LogP7.45
Rot. Bonds4

About 9-ethyl-3-nitrocarbazole

9-ethyl-3-nitrocarbazole (PubChem CID 139053303) has the molecular formula C28H24N4O4 and a molecular weight of 480.52 g/mol. Its IUPAC name is 9-ethyl-3-nitrocarbazole.

Molecular Properties

Compound Name9-ethyl-3-nitrocarbazole
PubChem CID139053303
Molecular FormulaC28H24N4O4
Molecular Weight480.52 g/mol
Exact Mass480.18
IUPAC Name9-ethyl-3-nitrocarbazole
SMILESCCn1c2ccccc2c2cc([N+](=O)[O-])ccc21.CCn1c2ccccc2c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/2C14H12N2O2/c2*1-2-15-13-6-4-3-5-11(13)12-9-10(16(17)18)7-8-14(12)15/h2*3-9H,2H2,1H3
InChIKeyCBUNCFJCSLYKAI-UHFFFAOYSA-N
XLogP7.45
TPSA96.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.52
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-ethyl-3-nitrocarbazole?
The IUPAC name of 9-ethyl-3-nitrocarbazole (CID 139053303) is 9-ethyl-3-nitrocarbazole.
What is the SMILES notation for 9-ethyl-3-nitrocarbazole?
The canonical SMILES for 9-ethyl-3-nitrocarbazole is CCn1c2ccccc2c2cc([N+](=O)[O-])ccc21.CCn1c2ccccc2c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 9-ethyl-3-nitrocarbazole?
The InChIKey is CBUNCFJCSLYKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H12N2O2/c2*1-2-15-13-6-4-3-5-11(13)12-9-10(16(17)18)7-8-14(12)15/h2*3-9H,2H2,1H3.
What are the key properties of 9-ethyl-3-nitrocarbazole?
9-ethyl-3-nitrocarbazole has a molecular weight of 480.52 g/mol, XLogP of 7.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-3-nitrocarbazole is sourced from PubChem (CID 139053303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).