4-hydroxy-N-[(5-methylthiophen-2-yl)methyl]-3-nitrobenzamide

C13H12N2O4S — CID 86786076

IUPAC4-hydroxy-N-[(5-methylthiophen-2-yl)methyl]-3-nitrobenzamide
SMILESCc1ccc(CNC(=O)c2ccc(O)c([N+](=O)[O-])c2)s1
InChIInChI=1S/C13H12N2O4S/c1-8-2-4-10(20-8)7-14-13(17)9-3-5-12(16)11(6-9)15(18)19/h2-6,16H,7H2,1H3,(H,14,17)
InChIKeySDVPDNYSAIDGDB-UHFFFAOYSA-N
MW292.32 g/mol
LogP2.60
Rot. Bonds4

About 4-hydroxy-N-[(5-methylthiophen-2-yl)methyl]-3-nitrobenzamide

4-hydroxy-N-[(5-methylthiophen-2-yl)methyl]-3-nitrobenzamide (PubChem CID 86786076) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is 4-hydroxy-N-[(5-methylthiophen-2-yl)methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-hydroxy-N-[(5-methylthiophen-2-yl)methyl]-3-nitrobenzamide
PubChem CID86786076
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC Name4-hydroxy-N-[(5-methylthiophen-2-yl)methyl]-3-nitrobenzamide
SMILESCc1ccc(CNC(=O)c2ccc(O)c([N+](=O)[O-])c2)s1
InChIInChI=1S/C13H12N2O4S/c1-8-2-4-10(20-8)7-14-13(17)9-3-5-12(16)11(6-9)15(18)19/h2-6,16H,7H2,1H3,(H,14,17)
InChIKeySDVPDNYSAIDGDB-UHFFFAOYSA-N
XLogP2.60
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 52.60
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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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-[(5-methylthiophen-2-yl)methyl]-3-nitrobenzamide?
The IUPAC name of 4-hydroxy-N-[(5-methylthiophen-2-yl)methyl]-3-nitrobenzamide (CID 86786076) is 4-hydroxy-N-[(5-methylthiophen-2-yl)methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-hydroxy-N-[(5-methylthiophen-2-yl)methyl]-3-nitrobenzamide?
The canonical SMILES for 4-hydroxy-N-[(5-methylthiophen-2-yl)methyl]-3-nitrobenzamide is Cc1ccc(CNC(=O)c2ccc(O)c([N+](=O)[O-])c2)s1.
What is the InChIKey of 4-hydroxy-N-[(5-methylthiophen-2-yl)methyl]-3-nitrobenzamide?
The InChIKey is SDVPDNYSAIDGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S/c1-8-2-4-10(20-8)7-14-13(17)9-3-5-12(16)11(6-9)15(18)19/h2-6,16H,7H2,1H3,(H,14,17).
What are the key properties of 4-hydroxy-N-[(5-methylthiophen-2-yl)methyl]-3-nitrobenzamide?
4-hydroxy-N-[(5-methylthiophen-2-yl)methyl]-3-nitrobenzamide has a molecular weight of 292.32 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N-[(5-methylthiophen-2-yl)methyl]-3-nitrobenzamide is sourced from PubChem (CID 86786076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).