N-(5-methoxy-2-pyrrolidin-1-ylphenyl)-5-nitrofuran-2-carboxamide

C16H17N3O5 — CID 6496961

IUPACN-(5-methoxy-2-pyrrolidin-1-ylphenyl)-5-nitrofuran-2-carboxamide
SMILESCOc1ccc(N2CCCC2)c(NC(=O)c2ccc([N+](=O)[O-])o2)c1
InChIInChI=1S/C16H17N3O5/c1-23-11-4-5-13(18-8-2-3-9-18)12(10-11)17-16(20)14-6-7-15(24-14)19(21)22/h4-7,10H,2-3,8-9H2,1H3,(H,17,20)
InChIKeyGDWAATRVTDFZJP-UHFFFAOYSA-N
MW331.33 g/mol
LogP3.05
Rot. Bonds5

About N-(5-methoxy-2-pyrrolidin-1-ylphenyl)-5-nitrofuran-2-carboxamide

N-(5-methoxy-2-pyrrolidin-1-ylphenyl)-5-nitrofuran-2-carboxamide (PubChem CID 6496961) has the molecular formula C16H17N3O5 and a molecular weight of 331.33 g/mol. Its IUPAC name is N-(5-methoxy-2-pyrrolidin-1-ylphenyl)-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-(5-methoxy-2-pyrrolidin-1-ylphenyl)-5-nitrofuran-2-carboxamide
PubChem CID6496961
Molecular FormulaC16H17N3O5
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC NameN-(5-methoxy-2-pyrrolidin-1-ylphenyl)-5-nitrofuran-2-carboxamide
SMILESCOc1ccc(N2CCCC2)c(NC(=O)c2ccc([N+](=O)[O-])o2)c1
InChIInChI=1S/C16H17N3O5/c1-23-11-4-5-13(18-8-2-3-9-18)12(10-11)17-16(20)14-6-7-15(24-14)19(21)22/h4-7,10H,2-3,8-9H2,1H3,(H,17,20)
InChIKeyGDWAATRVTDFZJP-UHFFFAOYSA-N
XLogP3.05
TPSA97.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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-(5-methoxy-2-pyrrolidin-1-ylphenyl)-5-nitrofuran-2-carboxamide?
The IUPAC name of N-(5-methoxy-2-pyrrolidin-1-ylphenyl)-5-nitrofuran-2-carboxamide (CID 6496961) is N-(5-methoxy-2-pyrrolidin-1-ylphenyl)-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-(5-methoxy-2-pyrrolidin-1-ylphenyl)-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-(5-methoxy-2-pyrrolidin-1-ylphenyl)-5-nitrofuran-2-carboxamide is COc1ccc(N2CCCC2)c(NC(=O)c2ccc([N+](=O)[O-])o2)c1.
What is the InChIKey of N-(5-methoxy-2-pyrrolidin-1-ylphenyl)-5-nitrofuran-2-carboxamide?
The InChIKey is GDWAATRVTDFZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5/c1-23-11-4-5-13(18-8-2-3-9-18)12(10-11)17-16(20)14-6-7-15(24-14)19(21)22/h4-7,10H,2-3,8-9H2,1H3,(H,17,20).
What are the key properties of N-(5-methoxy-2-pyrrolidin-1-ylphenyl)-5-nitrofuran-2-carboxamide?
N-(5-methoxy-2-pyrrolidin-1-ylphenyl)-5-nitrofuran-2-carboxamide has a molecular weight of 331.33 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methoxy-2-pyrrolidin-1-ylphenyl)-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 6496961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).