5-chloro-N-[2-(furan-3-yl)ethyl]-2-nitrobenzamide

C13H11ClN2O4 — CID 90558334

IUPAC5-chloro-N-[2-(furan-3-yl)ethyl]-2-nitrobenzamide
SMILESO=C(NCCc1ccoc1)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H11ClN2O4/c14-10-1-2-12(16(18)19)11(7-10)13(17)15-5-3-9-4-6-20-8-9/h1-2,4,6-8H,3,5H2,(H,15,17)
InChIKeyJFBHPEDXZPPWNQ-UHFFFAOYSA-N
MW294.69 g/mol
LogP2.81
Rot. Bonds5

About 5-chloro-N-[2-(furan-3-yl)ethyl]-2-nitrobenzamide

5-chloro-N-[2-(furan-3-yl)ethyl]-2-nitrobenzamide (PubChem CID 90558334) has the molecular formula C13H11ClN2O4 and a molecular weight of 294.69 g/mol. Its IUPAC name is 5-chloro-N-[2-(furan-3-yl)ethyl]-2-nitrobenzamide.

Molecular Properties

Compound Name5-chloro-N-[2-(furan-3-yl)ethyl]-2-nitrobenzamide
PubChem CID90558334
Molecular FormulaC13H11ClN2O4
Molecular Weight294.69 g/mol
Exact Mass294.04
IUPAC Name5-chloro-N-[2-(furan-3-yl)ethyl]-2-nitrobenzamide
SMILESO=C(NCCc1ccoc1)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H11ClN2O4/c14-10-1-2-12(16(18)19)11(7-10)13(17)15-5-3-9-4-6-20-8-9/h1-2,4,6-8H,3,5H2,(H,15,17)
InChIKeyJFBHPEDXZPPWNQ-UHFFFAOYSA-N
XLogP2.81
TPSA85.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.69
LogP ≤ 52.81
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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Related Compounds

N-[2-(furan-3-yl)ethyl]-4,5-dimethoxy-2-nitrobenzamide
CID 90558356
5-chloro-N-[2-(methylamino)ethyl]-2-nitrobenzamide
CID 55101050
5-chloro-N-decyl-2-nitrobenzamide
CID 4113586
5-chloro-N-ethyl-2-nitrobenzamide
CID 3463536
5-chloro-N-(3-chloropentyl)-2-nitrobenzamide
CID 113497920
5-chloro-N-(3-chlorobutyl)-2-nitrobenzamide
CID 113272743
N-[2-(furan-3-yl)ethyl]-4-nitrobenzamide
CID 90558290
5-chloro-N-[2-(2-chloroethoxy)ethyl]-2-nitrobenzamide
CID 114297884
5-chloro-N-[2-[ethyl(methyl)amino]ethyl]-2-nitrobenzamide
CID 62641303
5-chloro-N-(4-methylsulfanylbutyl)-2-nitrobenzamide
CID 115635860
N-[2-(4-chlorophenyl)ethyl]-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 9403301
5-chloro-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2-nitrobenzamide
CID 8528872

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-(furan-3-yl)ethyl]-2-nitrobenzamide?
The IUPAC name of 5-chloro-N-[2-(furan-3-yl)ethyl]-2-nitrobenzamide (CID 90558334) is 5-chloro-N-[2-(furan-3-yl)ethyl]-2-nitrobenzamide.
What is the SMILES notation for 5-chloro-N-[2-(furan-3-yl)ethyl]-2-nitrobenzamide?
The canonical SMILES for 5-chloro-N-[2-(furan-3-yl)ethyl]-2-nitrobenzamide is O=C(NCCc1ccoc1)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 5-chloro-N-[2-(furan-3-yl)ethyl]-2-nitrobenzamide?
The InChIKey is JFBHPEDXZPPWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O4/c14-10-1-2-12(16(18)19)11(7-10)13(17)15-5-3-9-4-6-20-8-9/h1-2,4,6-8H,3,5H2,(H,15,17).
What are the key properties of 5-chloro-N-[2-(furan-3-yl)ethyl]-2-nitrobenzamide?
5-chloro-N-[2-(furan-3-yl)ethyl]-2-nitrobenzamide has a molecular weight of 294.69 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-(furan-3-yl)ethyl]-2-nitrobenzamide is sourced from PubChem (CID 90558334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).