N-butan-2-yl-5-nitrofuran-2-carboxamide

C9H12N2O4 — CID 4273319

IUPACN-butan-2-yl-5-nitrofuran-2-carboxamide
SMILESCCC(C)NC(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C9H12N2O4/c1-3-6(2)10-9(12)7-4-5-8(15-7)11(13)14/h4-6H,3H2,1-2H3,(H,10,12)
InChIKeyQRBOMDOFHIYOCJ-UHFFFAOYSA-N
MW212.20 g/mol
LogP1.72
Rot. Bonds4

About N-butan-2-yl-5-nitrofuran-2-carboxamide

N-butan-2-yl-5-nitrofuran-2-carboxamide (PubChem CID 4273319) has the molecular formula C9H12N2O4 and a molecular weight of 212.20 g/mol. Its IUPAC name is N-butan-2-yl-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-5-nitrofuran-2-carboxamide
PubChem CID4273319
Molecular FormulaC9H12N2O4
Molecular Weight212.20 g/mol
Exact Mass212.08
IUPAC NameN-butan-2-yl-5-nitrofuran-2-carboxamide
SMILESCCC(C)NC(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C9H12N2O4/c1-3-6(2)10-9(12)7-4-5-8(15-7)11(13)14/h4-6H,3H2,1-2H3,(H,10,12)
InChIKeyQRBOMDOFHIYOCJ-UHFFFAOYSA-N
XLogP1.72
TPSA85.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[[4-(butan-2-ylcarbamoyl)phenyl]methyl]-5-nitrofuran-2-carboxamide
CID 51082850
N-(4-hydroxy-4-phenylbutan-2-yl)-5-nitrofuran-2-carboxamide
CID 75381752
N-(1-amino-4-methylpentan-2-yl)-5-nitrofuran-2-carboxamide
CID 63887141
tert-butyl (2R)-2-[(5-nitrofuran-2-carbonyl)amino]propanoate
CID 81003533
butan-2-yl 5-nitrofuran-2-carboxylate
CID 5176362
(2R)-3,3-dimethyl-2-[(5-nitrofuran-2-carbonyl)amino]butanoic acid
CID 93054958
5-nitro-N-[3-oxo-3-(propan-2-ylamino)propyl]furan-2-carboxamide
CID 112759087
N'-methyl-5-nitrofuran-2-carbohydrazide
CID 3299962
N-(1-bromo-3-methoxypropan-2-yl)-5-nitrofuran-2-carboxamide
CID 106184442
N-(4-bromo-2-ethylbutyl)-5-nitrofuran-2-carboxamide
CID 113276420
N-[(1R)-1-(1-adamantyl)ethyl]-5-nitrofuran-2-carboxamide
CID 7269076
N-[2-(methylamino)ethyl]-5-nitrofuran-2-carboxamide
CID 62658342

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-5-nitrofuran-2-carboxamide?
The IUPAC name of N-butan-2-yl-5-nitrofuran-2-carboxamide (CID 4273319) is N-butan-2-yl-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-butan-2-yl-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-butan-2-yl-5-nitrofuran-2-carboxamide is CCC(C)NC(=O)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of N-butan-2-yl-5-nitrofuran-2-carboxamide?
The InChIKey is QRBOMDOFHIYOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4/c1-3-6(2)10-9(12)7-4-5-8(15-7)11(13)14/h4-6H,3H2,1-2H3,(H,10,12).
What are the key properties of N-butan-2-yl-5-nitrofuran-2-carboxamide?
N-butan-2-yl-5-nitrofuran-2-carboxamide has a molecular weight of 212.20 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 4273319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).