3-[1-(4-methoxyphenyl)-2-nitroethyl]-2-methylindolizine

C18H18N2O3 — CID 4986185

IUPAC3-[1-(4-methoxyphenyl)-2-nitroethyl]-2-methylindolizine
SMILESCOc1ccc(C(C[N+](=O)[O-])c2c(C)cc3ccccn23)cc1
InChIInChI=1S/C18H18N2O3/c1-13-11-15-5-3-4-10-19(15)18(13)17(12-20(21)22)14-6-8-16(23-2)9-7-14/h3-11,17H,12H2,1-2H3
InChIKeyDYEDZAFSBOYINM-UHFFFAOYSA-N
MW310.35 g/mol
LogP3.66
Rot. Bonds5

About 3-[1-(4-methoxyphenyl)-2-nitroethyl]-2-methylindolizine

3-[1-(4-methoxyphenyl)-2-nitroethyl]-2-methylindolizine (PubChem CID 4986185) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is 3-[1-(4-methoxyphenyl)-2-nitroethyl]-2-methylindolizine.

Molecular Properties

Compound Name3-[1-(4-methoxyphenyl)-2-nitroethyl]-2-methylindolizine
PubChem CID4986185
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name3-[1-(4-methoxyphenyl)-2-nitroethyl]-2-methylindolizine
SMILESCOc1ccc(C(C[N+](=O)[O-])c2c(C)cc3ccccn23)cc1
InChIInChI=1S/C18H18N2O3/c1-13-11-15-5-3-4-10-19(15)18(13)17(12-20(21)22)14-6-8-16(23-2)9-7-14/h3-11,17H,12H2,1-2H3
InChIKeyDYEDZAFSBOYINM-UHFFFAOYSA-N
XLogP3.66
TPSA56.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-[1-(4-methoxyphenyl)-2-nitroethyl]-2-methylindolizine?
The IUPAC name of 3-[1-(4-methoxyphenyl)-2-nitroethyl]-2-methylindolizine (CID 4986185) is 3-[1-(4-methoxyphenyl)-2-nitroethyl]-2-methylindolizine.
What is the SMILES notation for 3-[1-(4-methoxyphenyl)-2-nitroethyl]-2-methylindolizine?
The canonical SMILES for 3-[1-(4-methoxyphenyl)-2-nitroethyl]-2-methylindolizine is COc1ccc(C(C[N+](=O)[O-])c2c(C)cc3ccccn23)cc1.
What is the InChIKey of 3-[1-(4-methoxyphenyl)-2-nitroethyl]-2-methylindolizine?
The InChIKey is DYEDZAFSBOYINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-13-11-15-5-3-4-10-19(15)18(13)17(12-20(21)22)14-6-8-16(23-2)9-7-14/h3-11,17H,12H2,1-2H3.
What are the key properties of 3-[1-(4-methoxyphenyl)-2-nitroethyl]-2-methylindolizine?
3-[1-(4-methoxyphenyl)-2-nitroethyl]-2-methylindolizine has a molecular weight of 310.35 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methoxyphenyl)-2-nitroethyl]-2-methylindolizine is sourced from PubChem (CID 4986185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).