5-(2,5-dimethylmorpholin-4-yl)-2-nitroaniline

C12H17N3O3 — CID 106751450

IUPAC5-(2,5-dimethylmorpholin-4-yl)-2-nitroaniline
SMILESCC1CN(c2ccc([N+](=O)[O-])c(N)c2)C(C)CO1
InChIInChI=1S/C12H17N3O3/c1-8-7-18-9(2)6-14(8)10-3-4-12(15(16)17)11(13)5-10/h3-5,8-9H,6-7,13H2,1-2H3
InChIKeySPCOOIORNRRVDZ-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.79
Rot. Bonds2

About 5-(2,5-dimethylmorpholin-4-yl)-2-nitroaniline

5-(2,5-dimethylmorpholin-4-yl)-2-nitroaniline (PubChem CID 106751450) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 5-(2,5-dimethylmorpholin-4-yl)-2-nitroaniline.

Molecular Properties

Compound Name5-(2,5-dimethylmorpholin-4-yl)-2-nitroaniline
PubChem CID106751450
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name5-(2,5-dimethylmorpholin-4-yl)-2-nitroaniline
SMILESCC1CN(c2ccc([N+](=O)[O-])c(N)c2)C(C)CO1
InChIInChI=1S/C12H17N3O3/c1-8-7-18-9(2)6-14(8)10-3-4-12(15(16)17)11(13)5-10/h3-5,8-9H,6-7,13H2,1-2H3
InChIKeySPCOOIORNRRVDZ-UHFFFAOYSA-N
XLogP1.79
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
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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Related Compounds

5-(2,5-dimethylmorpholin-4-yl)-2-nitrobenzaldehyde
CID 114057694
5-[(2R,5S)-2-(diethylaminomethyl)-5-methylmorpholin-4-yl]-2-nitroaniline
CID 21032407
1-(3-amino-4-nitrophenyl)-N,N,5-trimethylpyrrolidin-3-amine
CID 22055689
4-[(2R,5S)-2-(diethylaminomethyl)-5-methylmorpholin-4-yl]benzene-1,2-diamine;5-[(2R,5S)-2-(diethylaminomethyl)-5-methylmorpholin-4-yl]-2-nitroaniline
CID 158435072
2-(2,5-dimethylmorpholin-4-yl)-5-nitroaniline
CID 62506629
5-[(3S)-3,4-dimethylpiperazin-1-yl]-2-nitroaniline
CID 21032416
5-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-nitroaniline
CID 106749909
2-[(2,5-dimethylmorpholin-4-yl)methyl]-6-nitroaniline
CID 107350860
1-(3-amino-4-nitrophenyl)azetidin-3-amine
CID 106749879
1-[5-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-nitrophenyl]ethanone
CID 104613687
4-(2,5-dimethylmorpholin-4-yl)-2-propoxyaniline
CID 63671664
(2,5-dimethylmorpholin-4-yl)-(5-hydrazinyl-2-nitrophenyl)methanone
CID 62242699

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dimethylmorpholin-4-yl)-2-nitroaniline?
The IUPAC name of 5-(2,5-dimethylmorpholin-4-yl)-2-nitroaniline (CID 106751450) is 5-(2,5-dimethylmorpholin-4-yl)-2-nitroaniline.
What is the SMILES notation for 5-(2,5-dimethylmorpholin-4-yl)-2-nitroaniline?
The canonical SMILES for 5-(2,5-dimethylmorpholin-4-yl)-2-nitroaniline is CC1CN(c2ccc([N+](=O)[O-])c(N)c2)C(C)CO1.
What is the InChIKey of 5-(2,5-dimethylmorpholin-4-yl)-2-nitroaniline?
The InChIKey is SPCOOIORNRRVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-8-7-18-9(2)6-14(8)10-3-4-12(15(16)17)11(13)5-10/h3-5,8-9H,6-7,13H2,1-2H3.
What are the key properties of 5-(2,5-dimethylmorpholin-4-yl)-2-nitroaniline?
5-(2,5-dimethylmorpholin-4-yl)-2-nitroaniline has a molecular weight of 251.29 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dimethylmorpholin-4-yl)-2-nitroaniline is sourced from PubChem (CID 106751450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).