3-(2-ethylmorpholin-4-yl)-5-nitroaniline

C12H17N3O3 — CID 80788603

IUPAC3-(2-ethylmorpholin-4-yl)-5-nitroaniline
SMILESCCC1CN(c2cc(N)cc([N+](=O)[O-])c2)CCO1
InChIInChI=1S/C12H17N3O3/c1-2-12-8-14(3-4-18-12)10-5-9(13)6-11(7-10)15(16)17/h5-7,12H,2-4,8,13H2,1H3
InChIKeyYNCQIFSOGLMCJO-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.79
Rot. Bonds3

About 3-(2-ethylmorpholin-4-yl)-5-nitroaniline

3-(2-ethylmorpholin-4-yl)-5-nitroaniline (PubChem CID 80788603) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 3-(2-ethylmorpholin-4-yl)-5-nitroaniline.

Molecular Properties

Compound Name3-(2-ethylmorpholin-4-yl)-5-nitroaniline
PubChem CID80788603
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name3-(2-ethylmorpholin-4-yl)-5-nitroaniline
SMILESCCC1CN(c2cc(N)cc([N+](=O)[O-])c2)CCO1
InChIInChI=1S/C12H17N3O3/c1-2-12-8-14(3-4-18-12)10-5-9(13)6-11(7-10)15(16)17/h5-7,12H,2-4,8,13H2,1H3
InChIKeyYNCQIFSOGLMCJO-UHFFFAOYSA-N
XLogP1.79
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-(2-ethylmorpholin-4-yl)-5-nitroaniline?
The IUPAC name of 3-(2-ethylmorpholin-4-yl)-5-nitroaniline (CID 80788603) is 3-(2-ethylmorpholin-4-yl)-5-nitroaniline.
What is the SMILES notation for 3-(2-ethylmorpholin-4-yl)-5-nitroaniline?
The canonical SMILES for 3-(2-ethylmorpholin-4-yl)-5-nitroaniline is CCC1CN(c2cc(N)cc([N+](=O)[O-])c2)CCO1.
What is the InChIKey of 3-(2-ethylmorpholin-4-yl)-5-nitroaniline?
The InChIKey is YNCQIFSOGLMCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-2-12-8-14(3-4-18-12)10-5-9(13)6-11(7-10)15(16)17/h5-7,12H,2-4,8,13H2,1H3.
What are the key properties of 3-(2-ethylmorpholin-4-yl)-5-nitroaniline?
3-(2-ethylmorpholin-4-yl)-5-nitroaniline has a molecular weight of 251.29 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylmorpholin-4-yl)-5-nitroaniline is sourced from PubChem (CID 80788603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).