2-hydroxy-4-[(5-nitrofuran-2-carbonyl)amino]butanoic acid

C9H10N2O7 — CID 114006197

IUPAC2-hydroxy-4-[(5-nitrofuran-2-carbonyl)amino]butanoic acid
SMILESO=C(NCCC(O)C(=O)O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C9H10N2O7/c12-5(9(14)15)3-4-10-8(13)6-1-2-7(18-6)11(16)17/h1-2,5,12H,3-4H2,(H,10,13)(H,14,15)
InChIKeyYRUSBTBZWMUIBH-UHFFFAOYSA-N
MW258.19 g/mol
LogP-0.25
Rot. Bonds6

About 2-hydroxy-4-[(5-nitrofuran-2-carbonyl)amino]butanoic acid

2-hydroxy-4-[(5-nitrofuran-2-carbonyl)amino]butanoic acid (PubChem CID 114006197) has the molecular formula C9H10N2O7 and a molecular weight of 258.19 g/mol. Its IUPAC name is 2-hydroxy-4-[(5-nitrofuran-2-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[(5-nitrofuran-2-carbonyl)amino]butanoic acid
PubChem CID114006197
Molecular FormulaC9H10N2O7
Molecular Weight258.19 g/mol
Exact Mass258.05
IUPAC Name2-hydroxy-4-[(5-nitrofuran-2-carbonyl)amino]butanoic acid
SMILESO=C(NCCC(O)C(=O)O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C9H10N2O7/c12-5(9(14)15)3-4-10-8(13)6-1-2-7(18-6)11(16)17/h1-2,5,12H,3-4H2,(H,10,13)(H,14,15)
InChIKeyYRUSBTBZWMUIBH-UHFFFAOYSA-N
XLogP-0.25
TPSA142.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.19
LogP ≤ 5-0.25
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

N-(2-chloroethyl)-5-nitrofuran-2-carboxamide
CID 114294133
N-[2-(methylamino)ethyl]-5-nitrofuran-2-carboxamide
CID 62658342
2-[(5-nitrofuran-2-carbonyl)amino]acetic acid
CID 2079408
N-(3-aminopropyl)-5-nitrofuran-2-carboxamide
CID 24697621
N-(6-hydroxyhexyl)-5-nitrofuran-2-carboxamide
CID 103919565
5-nitro-N-(2-sulfamoylethyl)furan-2-carboxamide
CID 61129714
N-(5-bromopentyl)-5-nitrofuran-2-carboxamide
CID 107321741
5-nitro-N-[3-oxo-3-(propan-2-ylamino)propyl]furan-2-carboxamide
CID 112759087
5-nitro-N-[2-(4-nitroanilino)ethyl]furan-2-carboxamide
CID 26445857
N-[(4-chlorophenyl)methyl]-5-nitrofuran-2-carboxamide
CID 17146050
N-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5-nitrofuran-2-carboxamide
CID 94116270
(2S)-2-hydroxy-4-[(3-nitrobenzoyl)amino]butanoic acid
CID 107834585

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[(5-nitrofuran-2-carbonyl)amino]butanoic acid?
The IUPAC name of 2-hydroxy-4-[(5-nitrofuran-2-carbonyl)amino]butanoic acid (CID 114006197) is 2-hydroxy-4-[(5-nitrofuran-2-carbonyl)amino]butanoic acid.
What is the SMILES notation for 2-hydroxy-4-[(5-nitrofuran-2-carbonyl)amino]butanoic acid?
The canonical SMILES for 2-hydroxy-4-[(5-nitrofuran-2-carbonyl)amino]butanoic acid is O=C(NCCC(O)C(=O)O)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of 2-hydroxy-4-[(5-nitrofuran-2-carbonyl)amino]butanoic acid?
The InChIKey is YRUSBTBZWMUIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O7/c12-5(9(14)15)3-4-10-8(13)6-1-2-7(18-6)11(16)17/h1-2,5,12H,3-4H2,(H,10,13)(H,14,15).
What are the key properties of 2-hydroxy-4-[(5-nitrofuran-2-carbonyl)amino]butanoic acid?
2-hydroxy-4-[(5-nitrofuran-2-carbonyl)amino]butanoic acid has a molecular weight of 258.19 g/mol, XLogP of -0.25, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[(5-nitrofuran-2-carbonyl)amino]butanoic acid is sourced from PubChem (CID 114006197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).