ethane;3-nitro-9-[2-(oxan-2-yloxy)ethyl]carbazole

C21H26N2O4 — CID 145023696

IUPACethane;3-nitro-9-[2-(oxan-2-yloxy)ethyl]carbazole
SMILESCC.O=[N+]([O-])c1ccc2c(c1)c1ccccc1n2CCOC1CCCCO1
InChIInChI=1S/C19H20N2O4.C2H6/c22-21(23)14-8-9-18-16(13-14)15-5-1-2-6-17(15)20(18)10-12-25-19-7-3-4-11-24-19;1-2/h1-2,5-6,8-9,13,19H,3-4,7,10-12H2;1-2H3
InChIKeyRDMROWRDMKKMFI-UHFFFAOYSA-N
MW370.45 g/mol
LogP5.27
Rot. Bonds5

About ethane;3-nitro-9-[2-(oxan-2-yloxy)ethyl]carbazole

ethane;3-nitro-9-[2-(oxan-2-yloxy)ethyl]carbazole (PubChem CID 145023696) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is ethane;3-nitro-9-[2-(oxan-2-yloxy)ethyl]carbazole.

Molecular Properties

Compound Nameethane;3-nitro-9-[2-(oxan-2-yloxy)ethyl]carbazole
PubChem CID145023696
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Nameethane;3-nitro-9-[2-(oxan-2-yloxy)ethyl]carbazole
SMILESCC.O=[N+]([O-])c1ccc2c(c1)c1ccccc1n2CCOC1CCCCO1
InChIInChI=1S/C19H20N2O4.C2H6/c22-21(23)14-8-9-18-16(13-14)15-5-1-2-6-17(15)20(18)10-12-25-19-7-3-4-11-24-19;1-2/h1-2,5-6,8-9,13,19H,3-4,7,10-12H2;1-2H3
InChIKeyRDMROWRDMKKMFI-UHFFFAOYSA-N
XLogP5.27
TPSA66.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.45
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 ethane;3-nitro-9-[2-(oxan-2-yloxy)ethyl]carbazole?
The IUPAC name of ethane;3-nitro-9-[2-(oxan-2-yloxy)ethyl]carbazole (CID 145023696) is ethane;3-nitro-9-[2-(oxan-2-yloxy)ethyl]carbazole.
What is the SMILES notation for ethane;3-nitro-9-[2-(oxan-2-yloxy)ethyl]carbazole?
The canonical SMILES for ethane;3-nitro-9-[2-(oxan-2-yloxy)ethyl]carbazole is CC.O=[N+]([O-])c1ccc2c(c1)c1ccccc1n2CCOC1CCCCO1.
What is the InChIKey of ethane;3-nitro-9-[2-(oxan-2-yloxy)ethyl]carbazole?
The InChIKey is RDMROWRDMKKMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4.C2H6/c22-21(23)14-8-9-18-16(13-14)15-5-1-2-6-17(15)20(18)10-12-25-19-7-3-4-11-24-19;1-2/h1-2,5-6,8-9,13,19H,3-4,7,10-12H2;1-2H3.
What are the key properties of ethane;3-nitro-9-[2-(oxan-2-yloxy)ethyl]carbazole?
ethane;3-nitro-9-[2-(oxan-2-yloxy)ethyl]carbazole has a molecular weight of 370.45 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-nitro-9-[2-(oxan-2-yloxy)ethyl]carbazole is sourced from PubChem (CID 145023696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).