2-methyl-2-[(5-nitrofuran-2-carbonyl)amino]propanoic acid

C9H10N2O6 — CID 61261680

IUPAC2-methyl-2-[(5-nitrofuran-2-carbonyl)amino]propanoic acid
SMILESCC(C)(NC(=O)c1ccc([N+](=O)[O-])o1)C(=O)O
InChIInChI=1S/C9H10N2O6/c1-9(2,8(13)14)10-7(12)5-3-4-6(17-5)11(15)16/h3-4H,1-2H3,(H,10,12)(H,13,14)
InChIKeyULKUQVLRVDXHFO-UHFFFAOYSA-N
MW242.19 g/mol
LogP0.78
Rot. Bonds4

About 2-methyl-2-[(5-nitrofuran-2-carbonyl)amino]propanoic acid

2-methyl-2-[(5-nitrofuran-2-carbonyl)amino]propanoic acid (PubChem CID 61261680) has the molecular formula C9H10N2O6 and a molecular weight of 242.19 g/mol. Its IUPAC name is 2-methyl-2-[(5-nitrofuran-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[(5-nitrofuran-2-carbonyl)amino]propanoic acid
PubChem CID61261680
Molecular FormulaC9H10N2O6
Molecular Weight242.19 g/mol
Exact Mass242.05
IUPAC Name2-methyl-2-[(5-nitrofuran-2-carbonyl)amino]propanoic acid
SMILESCC(C)(NC(=O)c1ccc([N+](=O)[O-])o1)C(=O)O
InChIInChI=1S/C9H10N2O6/c1-9(2,8(13)14)10-7(12)5-3-4-6(17-5)11(15)16/h3-4H,1-2H3,(H,10,12)(H,13,14)
InChIKeyULKUQVLRVDXHFO-UHFFFAOYSA-N
XLogP0.78
TPSA122.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.19
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(1-chloro-2-methylpropan-2-yl)-5-nitrofuran-2-carboxamide
CID 114295430
(2R)-3,3-dimethyl-2-[(5-nitrofuran-2-carbonyl)amino]butanoic acid
CID 93054958
N'-methyl-5-nitrofuran-2-carbohydrazide
CID 3299962
ethane;5-nitro-N-phenylfuran-2-carboxamide
CID 145187045
N-(1-amino-2-cyclopropylpropan-2-yl)-5-nitrofuran-2-carboxamide;hydrochloride
CID 119573183
2-[(5-nitrofuran-2-carbonyl)amino]acetic acid
CID 2079408
5-nitrofuran-2-carboxylic acid;hydrochloride
CID 67281310
tert-butyl (2R)-2-[(5-nitrofuran-2-carbonyl)amino]propanoate
CID 81003533
N-[2-(methylamino)ethyl]-5-nitrofuran-2-carboxamide
CID 62658342
5-nitro-N'-phenylfuran-2-carbohydrazide
CID 5462738
N-butan-2-yl-5-nitrofuran-2-carboxamide
CID 4273319
5-nitro-N-(2,4,6-trimethylphenyl)furan-2-carboxamide
CID 17146023

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(5-nitrofuran-2-carbonyl)amino]propanoic acid?
The IUPAC name of 2-methyl-2-[(5-nitrofuran-2-carbonyl)amino]propanoic acid (CID 61261680) is 2-methyl-2-[(5-nitrofuran-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for 2-methyl-2-[(5-nitrofuran-2-carbonyl)amino]propanoic acid?
The canonical SMILES for 2-methyl-2-[(5-nitrofuran-2-carbonyl)amino]propanoic acid is CC(C)(NC(=O)c1ccc([N+](=O)[O-])o1)C(=O)O.
What is the InChIKey of 2-methyl-2-[(5-nitrofuran-2-carbonyl)amino]propanoic acid?
The InChIKey is ULKUQVLRVDXHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O6/c1-9(2,8(13)14)10-7(12)5-3-4-6(17-5)11(15)16/h3-4H,1-2H3,(H,10,12)(H,13,14).
What are the key properties of 2-methyl-2-[(5-nitrofuran-2-carbonyl)amino]propanoic acid?
2-methyl-2-[(5-nitrofuran-2-carbonyl)amino]propanoic acid has a molecular weight of 242.19 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(5-nitrofuran-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 61261680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).