N-[1-(1-adamantyl)ethyl]-5-nitrofuran-2-carboxamide

C17H22N2O4 — CID 2943399

IUPACN-[1-(1-adamantyl)ethyl]-5-nitrofuran-2-carboxamide
SMILESCC(NC(=O)c1ccc([N+](=O)[O-])o1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H22N2O4/c1-10(18-16(20)14-2-3-15(23-14)19(21)22)17-7-11-4-12(8-17)6-13(5-11)9-17/h2-3,10-13H,4-9H2,1H3,(H,18,20)
InChIKeyMAIPNGKCZNLSRR-UHFFFAOYSA-N
MW318.37 g/mol
LogP3.52
Rot. Bonds4

About N-[1-(1-adamantyl)ethyl]-5-nitrofuran-2-carboxamide

N-[1-(1-adamantyl)ethyl]-5-nitrofuran-2-carboxamide (PubChem CID 2943399) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethyl]-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethyl]-5-nitrofuran-2-carboxamide
PubChem CID2943399
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC NameN-[1-(1-adamantyl)ethyl]-5-nitrofuran-2-carboxamide
SMILESCC(NC(=O)c1ccc([N+](=O)[O-])o1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H22N2O4/c1-10(18-16(20)14-2-3-15(23-14)19(21)22)17-7-11-4-12(8-17)6-13(5-11)9-17/h2-3,10-13H,4-9H2,1H3,(H,18,20)
InChIKeyMAIPNGKCZNLSRR-UHFFFAOYSA-N
XLogP3.52
TPSA85.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 53.52
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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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethyl]-5-nitrofuran-2-carboxamide?
The IUPAC name of N-[1-(1-adamantyl)ethyl]-5-nitrofuran-2-carboxamide (CID 2943399) is N-[1-(1-adamantyl)ethyl]-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-[1-(1-adamantyl)ethyl]-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-[1-(1-adamantyl)ethyl]-5-nitrofuran-2-carboxamide is CC(NC(=O)c1ccc([N+](=O)[O-])o1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)ethyl]-5-nitrofuran-2-carboxamide?
The InChIKey is MAIPNGKCZNLSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-10(18-16(20)14-2-3-15(23-14)19(21)22)17-7-11-4-12(8-17)6-13(5-11)9-17/h2-3,10-13H,4-9H2,1H3,(H,18,20).
What are the key properties of N-[1-(1-adamantyl)ethyl]-5-nitrofuran-2-carboxamide?
N-[1-(1-adamantyl)ethyl]-5-nitrofuran-2-carboxamide has a molecular weight of 318.37 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)ethyl]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 2943399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).