2-hydroxy-N-(2-methylsulfanylpropyl)-3-nitrobenzamide

C11H14N2O4S — CID 113322559

IUPAC2-hydroxy-N-(2-methylsulfanylpropyl)-3-nitrobenzamide
SMILESCSC(C)CNC(=O)c1cccc([N+](=O)[O-])c1O
InChIInChI=1S/C11H14N2O4S/c1-7(18-2)6-12-11(15)8-4-3-5-9(10(8)14)13(16)17/h3-5,7,14H,6H2,1-2H3,(H,12,15)
InChIKeyMQCCNFMPNNCTML-UHFFFAOYSA-N
MW270.31 g/mol
LogP1.78
Rot. Bonds5

About 2-hydroxy-N-(2-methylsulfanylpropyl)-3-nitrobenzamide

2-hydroxy-N-(2-methylsulfanylpropyl)-3-nitrobenzamide (PubChem CID 113322559) has the molecular formula C11H14N2O4S and a molecular weight of 270.31 g/mol. Its IUPAC name is 2-hydroxy-N-(2-methylsulfanylpropyl)-3-nitrobenzamide.

Molecular Properties

Compound Name2-hydroxy-N-(2-methylsulfanylpropyl)-3-nitrobenzamide
PubChem CID113322559
Molecular FormulaC11H14N2O4S
Molecular Weight270.31 g/mol
Exact Mass270.07
IUPAC Name2-hydroxy-N-(2-methylsulfanylpropyl)-3-nitrobenzamide
SMILESCSC(C)CNC(=O)c1cccc([N+](=O)[O-])c1O
InChIInChI=1S/C11H14N2O4S/c1-7(18-2)6-12-11(15)8-4-3-5-9(10(8)14)13(16)17/h3-5,7,14H,6H2,1-2H3,(H,12,15)
InChIKeyMQCCNFMPNNCTML-UHFFFAOYSA-N
XLogP1.78
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 51.78
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'}

Analyze 2-hydroxy-N-(2-methylsulfanylpropyl)-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-hydroxy-N-(3-methoxy-2-methylpropyl)-3-nitrobenzamide
CID 103800130
N-(2-ethyl-2-methylsulfanylbutyl)-2-hydroxy-3-nitrobenzamide
CID 103800350
2-hydroxy-3-nitro-N-prop-2-ynylbenzamide
CID 103746299
2-hydroxy-3-nitro-N-(4,4,4-trifluorobutan-2-yl)benzamide
CID 104862632
2-hydroxy-3-nitrobenzohydrazide
CID 11367606
CID 58418423
CID 58418423
N-(3-ethylpentan-2-yl)-2-hydroxy-3-nitrobenzamide
CID 102741844
N-[2-(4-fluorophenyl)-2-methoxyethyl]-2-hydroxy-3-nitrobenzamide
CID 102560043
2-hydroxy-3-nitro-N-octylbenzamide
CID 107076295
2-chloro-N-(2-methylsulfanylpropyl)-4-nitrobenzamide
CID 115759396
2-nitro-N-[(2R)-2-phenylpropyl]benzamide
CID 679490
N-but-3-ynyl-2-hydroxy-3-nitrobenzamide
CID 113264555

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-(2-methylsulfanylpropyl)-3-nitrobenzamide?
The IUPAC name of 2-hydroxy-N-(2-methylsulfanylpropyl)-3-nitrobenzamide (CID 113322559) is 2-hydroxy-N-(2-methylsulfanylpropyl)-3-nitrobenzamide.
What is the SMILES notation for 2-hydroxy-N-(2-methylsulfanylpropyl)-3-nitrobenzamide?
The canonical SMILES for 2-hydroxy-N-(2-methylsulfanylpropyl)-3-nitrobenzamide is CSC(C)CNC(=O)c1cccc([N+](=O)[O-])c1O.
What is the InChIKey of 2-hydroxy-N-(2-methylsulfanylpropyl)-3-nitrobenzamide?
The InChIKey is MQCCNFMPNNCTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4S/c1-7(18-2)6-12-11(15)8-4-3-5-9(10(8)14)13(16)17/h3-5,7,14H,6H2,1-2H3,(H,12,15).
What are the key properties of 2-hydroxy-N-(2-methylsulfanylpropyl)-3-nitrobenzamide?
2-hydroxy-N-(2-methylsulfanylpropyl)-3-nitrobenzamide has a molecular weight of 270.31 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-(2-methylsulfanylpropyl)-3-nitrobenzamide is sourced from PubChem (CID 113322559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).