N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-nitrobenzamide

C14H14N2O4S — CID 90499784

IUPACN-(2-hydroxy-2-thiophen-2-ylpropyl)-3-nitrobenzamide
SMILESCC(O)(CNC(=O)c1cccc([N+](=O)[O-])c1)c1cccs1
InChIInChI=1S/C14H14N2O4S/c1-14(18,12-6-3-7-21-12)9-15-13(17)10-4-2-5-11(8-10)16(19)20/h2-8,18H,9H2,1H3,(H,15,17)
InChIKeyKQGRPDOZCCUSFR-UHFFFAOYSA-N
MW306.34 g/mol
LogP2.29
Rot. Bonds5

About N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-nitrobenzamide

N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-nitrobenzamide (PubChem CID 90499784) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-thiophen-2-ylpropyl)-3-nitrobenzamide
PubChem CID90499784
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC NameN-(2-hydroxy-2-thiophen-2-ylpropyl)-3-nitrobenzamide
SMILESCC(O)(CNC(=O)c1cccc([N+](=O)[O-])c1)c1cccs1
InChIInChI=1S/C14H14N2O4S/c1-14(18,12-6-3-7-21-12)9-15-13(17)10-4-2-5-11(8-10)16(19)20/h2-8,18H,9H2,1H3,(H,15,17)
InChIKeyKQGRPDOZCCUSFR-UHFFFAOYSA-N
XLogP2.29
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 52.29
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-hydroxy-2-thiophen-2-ylpropyl)-3-methyl-4-nitrobenzamide
CID 90499802
N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-methoxybenzamide
CID 90499769
N-(2-hydroxy-2-methylbutyl)-3-nitrobenzamide
CID 65114557
3-cyano-N-[(2S)-2-hydroxy-2-thiophen-2-ylpropyl]benzamide
CID 95983254
3-hydroxy-3-methyl-4-[(3-nitrobenzoyl)amino]butanoic acid
CID 66002927
1-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-methyl-5-nitrophenyl)urea
CID 111442853
N-(2-hydroxy-2-propylpentyl)-3-nitrobenzamide
CID 111444852
N-(2-hydroxy-2-thiophen-2-ylpropyl)-4,5-dimethoxy-2-nitrobenzamide
CID 90499855
N-[(2S)-2-hydroxy-2-thiophen-2-ylpropyl]thiophene-3-carboxamide
CID 95983240
2,6-difluoro-N-[(2S)-2-hydroxy-2-thiophen-2-ylpropyl]benzamide
CID 95983276
N-[(2S)-2-hydroxy-2-thiophen-2-ylpropyl]-1,3-benzothiazole-6-carboxamide
CID 99816829
N-[2-ethyl-2-(hydroxymethyl)butyl]-3-nitrobenzamide
CID 103843606

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-nitrobenzamide?
The IUPAC name of N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-nitrobenzamide (CID 90499784) is N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-nitrobenzamide.
What is the SMILES notation for N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-nitrobenzamide?
The canonical SMILES for N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-nitrobenzamide is CC(O)(CNC(=O)c1cccc([N+](=O)[O-])c1)c1cccs1.
What is the InChIKey of N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-nitrobenzamide?
The InChIKey is KQGRPDOZCCUSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S/c1-14(18,12-6-3-7-21-12)9-15-13(17)10-4-2-5-11(8-10)16(19)20/h2-8,18H,9H2,1H3,(H,15,17).
What are the key properties of N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-nitrobenzamide?
N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-nitrobenzamide has a molecular weight of 306.34 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-nitrobenzamide is sourced from PubChem (CID 90499784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).