2-amino-3-hydroxy-3-(5-nitrofuran-2-yl)propanoic acid

C7H8N2O6 — CID 66206757

IUPAC2-amino-3-hydroxy-3-(5-nitrofuran-2-yl)propanoic acid
SMILESNC(C(=O)O)C(O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C7H8N2O6/c8-5(7(11)12)6(10)3-1-2-4(15-3)9(13)14/h1-2,5-6,10H,8H2,(H,11,12)
InChIKeyNYCIDDFJSZEOTO-UHFFFAOYSA-N
MW216.15 g/mol
LogP-0.37
Rot. Bonds4

About 2-amino-3-hydroxy-3-(5-nitrofuran-2-yl)propanoic acid

2-amino-3-hydroxy-3-(5-nitrofuran-2-yl)propanoic acid (PubChem CID 66206757) has the molecular formula C7H8N2O6 and a molecular weight of 216.15 g/mol. Its IUPAC name is 2-amino-3-hydroxy-3-(5-nitrofuran-2-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-hydroxy-3-(5-nitrofuran-2-yl)propanoic acid
PubChem CID66206757
Molecular FormulaC7H8N2O6
Molecular Weight216.15 g/mol
Exact Mass216.04
IUPAC Name2-amino-3-hydroxy-3-(5-nitrofuran-2-yl)propanoic acid
SMILESNC(C(=O)O)C(O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C7H8N2O6/c8-5(7(11)12)6(10)3-1-2-4(15-3)9(13)14/h1-2,5-6,10H,8H2,(H,11,12)
InChIKeyNYCIDDFJSZEOTO-UHFFFAOYSA-N
XLogP-0.37
TPSA139.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.15
LogP ≤ 5-0.37
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

(5-nitrofuran-2-yl)-phenylmethanamine
CID 43463910
(1R)-3,3-difluoro-1-(5-nitrofuran-2-yl)propan-1-amine
CID 171313434
ethyl (3S)-3-amino-2-fluoro-3-(5-nitrofuran-2-yl)propanoate;hydrochloride
CID 171245657
5-nitrofuran-2-carboxylic acid;hydrochloride
CID 67281310
(1R)-3,3,3-trifluoro-1-(5-nitrofuran-2-yl)propan-1-amine
CID 171198348
(S)-cyclobutyl-(5-nitrofuran-2-yl)methanamine;hydrochloride
CID 171217872
(1S)-1-(5-nitrofuran-2-yl)butane-1,4-diamine;hydrochloride
CID 171217848
(5-nitrofuran-2-yl)-(2,4,6-trimethylphenyl)methanol
CID 61087360
[(5-nitrofuran-2-yl)amino]urea
CID 175171199
2-(1-methoxyethyl)-5-nitrofuran
CID 145237926
(3,4-dichlorophenyl)-(5-nitrofuran-2-yl)methanamine
CID 43384511
(3,4-dimethylphenyl)-(5-nitrofuran-2-yl)methanamine
CID 43384480

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-hydroxy-3-(5-nitrofuran-2-yl)propanoic acid?
The IUPAC name of 2-amino-3-hydroxy-3-(5-nitrofuran-2-yl)propanoic acid (CID 66206757) is 2-amino-3-hydroxy-3-(5-nitrofuran-2-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-hydroxy-3-(5-nitrofuran-2-yl)propanoic acid?
The canonical SMILES for 2-amino-3-hydroxy-3-(5-nitrofuran-2-yl)propanoic acid is NC(C(=O)O)C(O)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of 2-amino-3-hydroxy-3-(5-nitrofuran-2-yl)propanoic acid?
The InChIKey is NYCIDDFJSZEOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O6/c8-5(7(11)12)6(10)3-1-2-4(15-3)9(13)14/h1-2,5-6,10H,8H2,(H,11,12).
What are the key properties of 2-amino-3-hydroxy-3-(5-nitrofuran-2-yl)propanoic acid?
2-amino-3-hydroxy-3-(5-nitrofuran-2-yl)propanoic acid has a molecular weight of 216.15 g/mol, XLogP of -0.37, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-hydroxy-3-(5-nitrofuran-2-yl)propanoic acid is sourced from PubChem (CID 66206757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).