N-[2-(5-chlorothiophen-2-yl)ethyl]-2-hydroxy-3-nitrobenzamide

C13H11ClN2O4S — CID 103800075

IUPACN-[2-(5-chlorothiophen-2-yl)ethyl]-2-hydroxy-3-nitrobenzamide
SMILESO=C(NCCc1ccc(Cl)s1)c1cccc([N+](=O)[O-])c1O
InChIInChI=1S/C13H11ClN2O4S/c14-11-5-4-8(21-11)6-7-15-13(18)9-2-1-3-10(12(9)17)16(19)20/h1-5,17H,6-7H2,(H,15,18)
InChIKeyJHZKHDQQIPXOML-UHFFFAOYSA-N
MW326.76 g/mol
LogP2.99
Rot. Bonds5

About N-[2-(5-chlorothiophen-2-yl)ethyl]-2-hydroxy-3-nitrobenzamide

N-[2-(5-chlorothiophen-2-yl)ethyl]-2-hydroxy-3-nitrobenzamide (PubChem CID 103800075) has the molecular formula C13H11ClN2O4S and a molecular weight of 326.76 g/mol. Its IUPAC name is N-[2-(5-chlorothiophen-2-yl)ethyl]-2-hydroxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(5-chlorothiophen-2-yl)ethyl]-2-hydroxy-3-nitrobenzamide
PubChem CID103800075
Molecular FormulaC13H11ClN2O4S
Molecular Weight326.76 g/mol
Exact Mass326.01
IUPAC NameN-[2-(5-chlorothiophen-2-yl)ethyl]-2-hydroxy-3-nitrobenzamide
SMILESO=C(NCCc1ccc(Cl)s1)c1cccc([N+](=O)[O-])c1O
InChIInChI=1S/C13H11ClN2O4S/c14-11-5-4-8(21-11)6-7-15-13(18)9-2-1-3-10(12(9)17)16(19)20/h1-5,17H,6-7H2,(H,15,18)
InChIKeyJHZKHDQQIPXOML-UHFFFAOYSA-N
XLogP2.99
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.76
LogP ≤ 52.99
H-Bond Donors ≤ 52
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

N-[2-(5-bromothiophen-2-yl)ethyl]-2-nitrobenzamide
CID 26082247
N-[2-(5-chlorothiophen-2-yl)ethyl]-4-methylsulfanyl-3-nitrobenzamide
CID 112834210
2-hydroxy-3-nitro-N-(2-sulfamoylethyl)benzamide
CID 103800076
N-but-3-ynyl-2-hydroxy-3-nitrobenzamide
CID 113264555
N-[2-(5-chlorothiophen-2-yl)ethyl]-2-(methylamino)benzamide
CID 106049286
2-hydroxy-3-nitro-N-octylbenzamide
CID 107076295
3-amino-N-[2-(5-chlorothiophen-2-yl)ethyl]-2-methoxybenzamide
CID 106033320
2-hydroxy-3-nitrobenzohydrazide
CID 11367606
CID 58418423
CID 58418423
N-[2-(5-chlorothiophen-2-yl)ethyl]-4-hydroxy-2-methylbenzamide
CID 103863673
2-hydroxy-3-nitro-N-prop-2-ynylbenzamide
CID 103746299
2-hydroxy-N-(2-methylsulfanylpropyl)-3-nitrobenzamide
CID 113322559

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chlorothiophen-2-yl)ethyl]-2-hydroxy-3-nitrobenzamide?
The IUPAC name of N-[2-(5-chlorothiophen-2-yl)ethyl]-2-hydroxy-3-nitrobenzamide (CID 103800075) is N-[2-(5-chlorothiophen-2-yl)ethyl]-2-hydroxy-3-nitrobenzamide.
What is the SMILES notation for N-[2-(5-chlorothiophen-2-yl)ethyl]-2-hydroxy-3-nitrobenzamide?
The canonical SMILES for N-[2-(5-chlorothiophen-2-yl)ethyl]-2-hydroxy-3-nitrobenzamide is O=C(NCCc1ccc(Cl)s1)c1cccc([N+](=O)[O-])c1O.
What is the InChIKey of N-[2-(5-chlorothiophen-2-yl)ethyl]-2-hydroxy-3-nitrobenzamide?
The InChIKey is JHZKHDQQIPXOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O4S/c14-11-5-4-8(21-11)6-7-15-13(18)9-2-1-3-10(12(9)17)16(19)20/h1-5,17H,6-7H2,(H,15,18).
What are the key properties of N-[2-(5-chlorothiophen-2-yl)ethyl]-2-hydroxy-3-nitrobenzamide?
N-[2-(5-chlorothiophen-2-yl)ethyl]-2-hydroxy-3-nitrobenzamide has a molecular weight of 326.76 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chlorothiophen-2-yl)ethyl]-2-hydroxy-3-nitrobenzamide is sourced from PubChem (CID 103800075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).