5-(4-chloro-2-nitrophenyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)furan-2-carboxamide

C19H20ClN3O4 — CID 18180346

IUPAC5-(4-chloro-2-nitrophenyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)furan-2-carboxamide
SMILESCC1C(NC(=O)c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)C2CCN1CC2
InChIInChI=1S/C19H20ClN3O4/c1-11-18(12-6-8-22(11)9-7-12)21-19(24)17-5-4-16(27-17)14-3-2-13(20)10-15(14)23(25)26/h2-5,10-12,18H,6-9H2,1H3,(H,21,24)
InChIKeyDXNZBVMOOBQMPB-UHFFFAOYSA-N
MW389.84 g/mol
LogP3.72
Rot. Bonds4

About 5-(4-chloro-2-nitrophenyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)furan-2-carboxamide

5-(4-chloro-2-nitrophenyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)furan-2-carboxamide (PubChem CID 18180346) has the molecular formula C19H20ClN3O4 and a molecular weight of 389.84 g/mol. Its IUPAC name is 5-(4-chloro-2-nitrophenyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)furan-2-carboxamide.

Molecular Properties

Compound Name5-(4-chloro-2-nitrophenyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)furan-2-carboxamide
PubChem CID18180346
Molecular FormulaC19H20ClN3O4
Molecular Weight389.84 g/mol
Exact Mass389.11
IUPAC Name5-(4-chloro-2-nitrophenyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)furan-2-carboxamide
SMILESCC1C(NC(=O)c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)C2CCN1CC2
InChIInChI=1S/C19H20ClN3O4/c1-11-18(12-6-8-22(11)9-7-12)21-19(24)17-5-4-16(27-17)14-3-2-13(20)10-15(14)23(25)26/h2-5,10-12,18H,6-9H2,1H3,(H,21,24)
InChIKeyDXNZBVMOOBQMPB-UHFFFAOYSA-N
XLogP3.72
TPSA88.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 53.72
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

5-(3-chloro-4-pyridinyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)furan-2-carboxamide
CID 18181364
5-(3-amino-2-chlorophenyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)furan-2-carboxamide
CID 18181888
5-(4-chloro-2-nitrophenyl)-N-phenylfuran-2-carboxamide
CID 2986929
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-methyl-2-nitrophenyl)furan-2-carboxamide
CID 18180444
N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-5-[2-(trifluoromethylsulfonylamino)phenyl]furan-2-carboxamide
CID 18180731
1-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2-hydroxyethanone
CID 101497321
N-cyclopentyl-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide
CID 7465174
N-(4-chloro-2-nitrophenyl)-5-(2,5-dichlorophenyl)furan-2-carboxamide
CID 5153944
[5-(4-chloro-2-nitrophenyl)furan-2-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanethione
CID 23877091
5-(4-methyl-2-nitrophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]furan-2-carboxamide
CID 4972219
N-[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]-5-(4-methyl-2-nitrophenyl)furan-2-carboxamide
CID 17091567
5-(4-chlorophenyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)thiophene-2-carboxamide
CID 18180934

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-2-nitrophenyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)furan-2-carboxamide?
The IUPAC name of 5-(4-chloro-2-nitrophenyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)furan-2-carboxamide (CID 18180346) is 5-(4-chloro-2-nitrophenyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)furan-2-carboxamide.
What is the SMILES notation for 5-(4-chloro-2-nitrophenyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)furan-2-carboxamide?
The canonical SMILES for 5-(4-chloro-2-nitrophenyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)furan-2-carboxamide is CC1C(NC(=O)c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)C2CCN1CC2.
What is the InChIKey of 5-(4-chloro-2-nitrophenyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)furan-2-carboxamide?
The InChIKey is DXNZBVMOOBQMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O4/c1-11-18(12-6-8-22(11)9-7-12)21-19(24)17-5-4-16(27-17)14-3-2-13(20)10-15(14)23(25)26/h2-5,10-12,18H,6-9H2,1H3,(H,21,24).
What are the key properties of 5-(4-chloro-2-nitrophenyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)furan-2-carboxamide?
5-(4-chloro-2-nitrophenyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)furan-2-carboxamide has a molecular weight of 389.84 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-2-nitrophenyl)-N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)furan-2-carboxamide is sourced from PubChem (CID 18180346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).