N-[2-(furan-3-yl)ethyl]-4,5-dimethoxy-2-nitrobenzamide

C15H16N2O6 — CID 90558356

IUPACN-[2-(furan-3-yl)ethyl]-4,5-dimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)NCCc2ccoc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C15H16N2O6/c1-21-13-7-11(12(17(19)20)8-14(13)22-2)15(18)16-5-3-10-4-6-23-9-10/h4,6-9H,3,5H2,1-2H3,(H,16,18)
InChIKeyWJJHDANFFXSZJC-UHFFFAOYSA-N
MW320.30 g/mol
LogP2.18
Rot. Bonds7

About N-[2-(furan-3-yl)ethyl]-4,5-dimethoxy-2-nitrobenzamide

N-[2-(furan-3-yl)ethyl]-4,5-dimethoxy-2-nitrobenzamide (PubChem CID 90558356) has the molecular formula C15H16N2O6 and a molecular weight of 320.30 g/mol. Its IUPAC name is N-[2-(furan-3-yl)ethyl]-4,5-dimethoxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(furan-3-yl)ethyl]-4,5-dimethoxy-2-nitrobenzamide
PubChem CID90558356
Molecular FormulaC15H16N2O6
Molecular Weight320.30 g/mol
Exact Mass320.10
IUPAC NameN-[2-(furan-3-yl)ethyl]-4,5-dimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)NCCc2ccoc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C15H16N2O6/c1-21-13-7-11(12(17(19)20)8-14(13)22-2)15(18)16-5-3-10-4-6-23-9-10/h4,6-9H,3,5H2,1-2H3,(H,16,18)
InChIKeyWJJHDANFFXSZJC-UHFFFAOYSA-N
XLogP2.18
TPSA103.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-chloro-N-[2-(furan-3-yl)ethyl]-2-nitrobenzamide
CID 90558334
4,5-dimethoxy-N-[2-(4-morpholin-4-ylphenyl)ethyl]-2-nitrobenzamide
CID 16889592
4-ethoxy-5-methoxy-N-[2-(4-methoxyphenyl)ethyl]-2-nitrobenzamide
CID 26644252
4,5-dimethoxy-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]-2-nitrobenzamide
CID 16889252
4,5-dimethoxy-N-[3-(methylamino)propyl]-2-nitrobenzamide
CID 43808791
N-butyl-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 36711005
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-2-nitrobenzamide
CID 47845610
N-(3-aminobutyl)-4,5-dimethoxy-2-nitrobenzamide
CID 63253631
N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 46664855
4-ethoxy-5-methoxy-2-nitro-N-[2-(4-phenylmethoxyphenyl)ethyl]benzamide
CID 55749777
5-methoxy-4-(2-methoxyethoxy)-N-(3-methoxypropyl)-2-nitrobenzamide
CID 24563160
N-[2-(furan-3-yl)ethyl]-4-nitrobenzamide
CID 90558290

Frequently Asked Questions

What is the IUPAC name of N-[2-(furan-3-yl)ethyl]-4,5-dimethoxy-2-nitrobenzamide?
The IUPAC name of N-[2-(furan-3-yl)ethyl]-4,5-dimethoxy-2-nitrobenzamide (CID 90558356) is N-[2-(furan-3-yl)ethyl]-4,5-dimethoxy-2-nitrobenzamide.
What is the SMILES notation for N-[2-(furan-3-yl)ethyl]-4,5-dimethoxy-2-nitrobenzamide?
The canonical SMILES for N-[2-(furan-3-yl)ethyl]-4,5-dimethoxy-2-nitrobenzamide is COc1cc(C(=O)NCCc2ccoc2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of N-[2-(furan-3-yl)ethyl]-4,5-dimethoxy-2-nitrobenzamide?
The InChIKey is WJJHDANFFXSZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O6/c1-21-13-7-11(12(17(19)20)8-14(13)22-2)15(18)16-5-3-10-4-6-23-9-10/h4,6-9H,3,5H2,1-2H3,(H,16,18).
What are the key properties of N-[2-(furan-3-yl)ethyl]-4,5-dimethoxy-2-nitrobenzamide?
N-[2-(furan-3-yl)ethyl]-4,5-dimethoxy-2-nitrobenzamide has a molecular weight of 320.30 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(furan-3-yl)ethyl]-4,5-dimethoxy-2-nitrobenzamide is sourced from PubChem (CID 90558356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).