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

C10H12N2O6 — CID 61006997

IUPAC3-[ethyl-(5-nitrofuran-2-carbonyl)amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C10H12N2O6/c1-2-11(6-5-9(13)14)10(15)7-3-4-8(18-7)12(16)17/h3-4H,2,5-6H2,1H3,(H,13,14)
InChIKeyOQRNVCMXMDCYJV-UHFFFAOYSA-N
MW256.21 g/mol
LogP1.12
Rot. Bonds6

About 3-[ethyl-(5-nitrofuran-2-carbonyl)amino]propanoic acid

3-[ethyl-(5-nitrofuran-2-carbonyl)amino]propanoic acid (PubChem CID 61006997) has the molecular formula C10H12N2O6 and a molecular weight of 256.21 g/mol. Its IUPAC name is 3-[ethyl-(5-nitrofuran-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-(5-nitrofuran-2-carbonyl)amino]propanoic acid
PubChem CID61006997
Molecular FormulaC10H12N2O6
Molecular Weight256.21 g/mol
Exact Mass256.07
IUPAC Name3-[ethyl-(5-nitrofuran-2-carbonyl)amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C10H12N2O6/c1-2-11(6-5-9(13)14)10(15)7-3-4-8(18-7)12(16)17/h3-4H,2,5-6H2,1H3,(H,13,14)
InChIKeyOQRNVCMXMDCYJV-UHFFFAOYSA-N
XLogP1.12
TPSA113.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.21
LogP ≤ 51.12
H-Bond Donors ≤ 51
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-ethyl-N-(3-hydroxypropyl)-5-nitrofuran-2-carboxamide
CID 113339443
N-ethyl-5-nitro-N-phenylfuran-2-carboxamide
CID 773502
N,N-bis(cyanomethyl)-5-nitrofuran-2-carboxamide
CID 3312705
N-(2-hydroxyethyl)-N-(2-methoxyethyl)-5-nitrofuran-2-carboxamide
CID 115902264
3-[[4-(diethylcarbamoyl)benzoyl]-ethylamino]propanoic acid
CID 120685979
2-[(5-nitrofuran-2-carbonyl)amino]acetic acid
CID 2079408
N-(2-bromoethyl)-N-(2-methoxyethyl)-5-nitrofuran-2-carboxamide
CID 113468312
3-[[5-(4-acetylphenyl)furan-2-carbonyl]-ethylamino]propanoic acid
CID 119191572
N-[2-(dimethylamino)ethyl]-N-[(5-methylfuran-2-yl)methyl]-5-nitrofuran-2-carboxamide
CID 60558279
N-[3-(diethylcarbamoyl)phenyl]-5-nitrofuran-2-carboxamide
CID 51148651
N,N-diethyl-2-[(5-nitrofuran-2-yl)methylamino]acetamide
CID 112689839
3-[(5-bromofuran-2-carbonyl)-propylamino]propanoic acid
CID 82325595

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-(5-nitrofuran-2-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[ethyl-(5-nitrofuran-2-carbonyl)amino]propanoic acid (CID 61006997) is 3-[ethyl-(5-nitrofuran-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[ethyl-(5-nitrofuran-2-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[ethyl-(5-nitrofuran-2-carbonyl)amino]propanoic acid is CCN(CCC(=O)O)C(=O)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of 3-[ethyl-(5-nitrofuran-2-carbonyl)amino]propanoic acid?
The InChIKey is OQRNVCMXMDCYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O6/c1-2-11(6-5-9(13)14)10(15)7-3-4-8(18-7)12(16)17/h3-4H,2,5-6H2,1H3,(H,13,14).
What are the key properties of 3-[ethyl-(5-nitrofuran-2-carbonyl)amino]propanoic acid?
3-[ethyl-(5-nitrofuran-2-carbonyl)amino]propanoic acid has a molecular weight of 256.21 g/mol, XLogP of 1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-(5-nitrofuran-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 61006997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).