[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 5-nitrofuran-2-carboxylate

C15H17N3O6 — CID 7754465

IUPAC[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
SMILESCN(C(=O)COC(=O)c1ccc([N+](=O)[O-])o1)C1(C#N)CCCCC1
InChIInChI=1S/C15H17N3O6/c1-17(15(10-16)7-3-2-4-8-15)12(19)9-23-14(20)11-5-6-13(24-11)18(21)22/h5-6H,2-4,7-9H2,1H3
InChIKeyFHEGIHRDNVKHND-UHFFFAOYSA-N
MW335.32 g/mol
LogP2.03
Rot. Bonds5

About [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 5-nitrofuran-2-carboxylate

[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 5-nitrofuran-2-carboxylate (PubChem CID 7754465) has the molecular formula C15H17N3O6 and a molecular weight of 335.32 g/mol. Its IUPAC name is [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
PubChem CID7754465
Molecular FormulaC15H17N3O6
Molecular Weight335.32 g/mol
Exact Mass335.11
IUPAC Name[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
SMILESCN(C(=O)COC(=O)c1ccc([N+](=O)[O-])o1)C1(C#N)CCCCC1
InChIInChI=1S/C15H17N3O6/c1-17(15(10-16)7-3-2-4-8-15)12(19)9-23-14(20)11-5-6-13(24-11)18(21)22/h5-6H,2-4,7-9H2,1H3
InChIKeyFHEGIHRDNVKHND-UHFFFAOYSA-N
XLogP2.03
TPSA126.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The IUPAC name of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 5-nitrofuran-2-carboxylate (CID 7754465) is [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 5-nitrofuran-2-carboxylate.
What is the SMILES notation for [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The canonical SMILES for [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 5-nitrofuran-2-carboxylate is CN(C(=O)COC(=O)c1ccc([N+](=O)[O-])o1)C1(C#N)CCCCC1.
What is the InChIKey of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The InChIKey is FHEGIHRDNVKHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O6/c1-17(15(10-16)7-3-2-4-8-15)12(19)9-23-14(20)11-5-6-13(24-11)18(21)22/h5-6H,2-4,7-9H2,1H3.
What are the key properties of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 5-nitrofuran-2-carboxylate?
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 5-nitrofuran-2-carboxylate has a molecular weight of 335.32 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 7754465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).