2-ethyl-2-[(5-nitrofuran-2-yl)methylamino]propane-1,3-diol

C10H16N2O5 — CID 103880632

IUPAC2-ethyl-2-[(5-nitrofuran-2-yl)methylamino]propane-1,3-diol
SMILESCCC(CO)(CO)NCc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C10H16N2O5/c1-2-10(6-13,7-14)11-5-8-3-4-9(17-8)12(15)16/h3-4,11,13-14H,2,5-7H2,1H3
InChIKeyGTDKIFXEAPDDAN-UHFFFAOYSA-N
MW244.25 g/mol
LogP0.41
Rot. Bonds7

About 2-ethyl-2-[(5-nitrofuran-2-yl)methylamino]propane-1,3-diol

2-ethyl-2-[(5-nitrofuran-2-yl)methylamino]propane-1,3-diol (PubChem CID 103880632) has the molecular formula C10H16N2O5 and a molecular weight of 244.25 g/mol. Its IUPAC name is 2-ethyl-2-[(5-nitrofuran-2-yl)methylamino]propane-1,3-diol.

Molecular Properties

Compound Name2-ethyl-2-[(5-nitrofuran-2-yl)methylamino]propane-1,3-diol
PubChem CID103880632
Molecular FormulaC10H16N2O5
Molecular Weight244.25 g/mol
Exact Mass244.11
IUPAC Name2-ethyl-2-[(5-nitrofuran-2-yl)methylamino]propane-1,3-diol
SMILESCCC(CO)(CO)NCc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C10H16N2O5/c1-2-10(6-13,7-14)11-5-8-3-4-9(17-8)12(15)16/h3-4,11,13-14H,2,5-7H2,1H3
InChIKeyGTDKIFXEAPDDAN-UHFFFAOYSA-N
XLogP0.41
TPSA108.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 50.41
H-Bond Donors ≤ 53
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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Related Compounds

2-ethyl-2-[(5-iodofuran-2-yl)methylamino]propane-1,3-diol
CID 107864899
5-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]furan-2-sulfonamide
CID 107865049
2-ethyl-2-[[5-(methylsulfanylmethyl)furan-2-yl]methylamino]propane-1,3-diol
CID 113344550
2-ethyl-2-[(4-nitrophenyl)methylamino]butan-1-ol
CID 62517132
N-methyl-1-(5-nitrofuran-2-yl)methanamine
CID 43754874
2-[(5-chlorofuran-2-yl)methylamino]-2-ethylbutan-1-ol
CID 62517681
(5-nitrofuran-2-yl)methylhydrazine;dihydrochloride
CID 132585338
2-[(2-chloro-4-nitrophenyl)methylamino]-2-ethylbutan-1-ol
CID 55082634
4-methyl-2-[(5-nitrofuran-2-yl)methylamino]pentan-1-ol
CID 61245533
N,N-diethyl-2-[(5-nitrofuran-2-yl)methylamino]acetamide
CID 112689839
ethyl 2-[(5-nitrofuran-2-yl)methylamino]acetate
CID 60811614
4-ethyl-N-[(5-nitrofuran-2-yl)methyl]aniline
CID 43764272

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[(5-nitrofuran-2-yl)methylamino]propane-1,3-diol?
The IUPAC name of 2-ethyl-2-[(5-nitrofuran-2-yl)methylamino]propane-1,3-diol (CID 103880632) is 2-ethyl-2-[(5-nitrofuran-2-yl)methylamino]propane-1,3-diol.
What is the SMILES notation for 2-ethyl-2-[(5-nitrofuran-2-yl)methylamino]propane-1,3-diol?
The canonical SMILES for 2-ethyl-2-[(5-nitrofuran-2-yl)methylamino]propane-1,3-diol is CCC(CO)(CO)NCc1ccc([N+](=O)[O-])o1.
What is the InChIKey of 2-ethyl-2-[(5-nitrofuran-2-yl)methylamino]propane-1,3-diol?
The InChIKey is GTDKIFXEAPDDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O5/c1-2-10(6-13,7-14)11-5-8-3-4-9(17-8)12(15)16/h3-4,11,13-14H,2,5-7H2,1H3.
What are the key properties of 2-ethyl-2-[(5-nitrofuran-2-yl)methylamino]propane-1,3-diol?
2-ethyl-2-[(5-nitrofuran-2-yl)methylamino]propane-1,3-diol has a molecular weight of 244.25 g/mol, XLogP of 0.41, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(5-nitrofuran-2-yl)methylamino]propane-1,3-diol is sourced from PubChem (CID 103880632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).