5-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-4-nitrothiophene-2-carboxamide

C9H11ClN2O4S — CID 84575934

IUPAC5-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-4-nitrothiophene-2-carboxamide
SMILESCC(C)(CO)NC(=O)c1cc([N+](=O)[O-])c(Cl)s1
InChIInChI=1S/C9H11ClN2O4S/c1-9(2,4-13)11-8(14)6-3-5(12(15)16)7(10)17-6/h3,13H,4H2,1-2H3,(H,11,14)
InChIKeyIOVIAAMGDOOSIW-UHFFFAOYSA-N
MW278.72 g/mol
LogP1.81
Rot. Bonds4

About 5-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-4-nitrothiophene-2-carboxamide

5-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-4-nitrothiophene-2-carboxamide (PubChem CID 84575934) has the molecular formula C9H11ClN2O4S and a molecular weight of 278.72 g/mol. Its IUPAC name is 5-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-4-nitrothiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-4-nitrothiophene-2-carboxamide
PubChem CID84575934
Molecular FormulaC9H11ClN2O4S
Molecular Weight278.72 g/mol
Exact Mass278.01
IUPAC Name5-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-4-nitrothiophene-2-carboxamide
SMILESCC(C)(CO)NC(=O)c1cc([N+](=O)[O-])c(Cl)s1
InChIInChI=1S/C9H11ClN2O4S/c1-9(2,4-13)11-8(14)6-3-5(12(15)16)7(10)17-6/h3,13H,4H2,1-2H3,(H,11,14)
InChIKeyIOVIAAMGDOOSIW-UHFFFAOYSA-N
XLogP1.81
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.72
LogP ≤ 51.81
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

5-chloro-4-nitro-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
CID 112527699
5-chloro-N-(2,6-dichlorophenyl)-4-nitrothiophene-2-carboxamide
CID 110476546
5-chloro-N-(2-hydroxyphenyl)-4-nitrothiophene-2-carboxamide
CID 84575839
5-chloro-4-nitro-N-pyrimidin-5-ylthiophene-2-carboxamide
CID 112524129
5-chloro-4-nitro-N-(2,3,4-trifluorophenyl)thiophene-2-carboxamide
CID 84576319
5-chloro-N-(3-chlorophenyl)-4-nitrothiophene-2-carboxamide
CID 110476388
5-chloro-N-(2,4-dichlorophenyl)-4-nitrothiophene-2-carboxamide
CID 110476480
5-chloro-4-nitro-N-piperidin-3-ylthiophene-2-carboxamide
CID 112530952
N-(1-hydroxy-2-methylpropan-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 43390537
5-chloro-N-[2-(3-methoxyphenyl)ethyl]-4-nitrothiophene-2-carboxamide
CID 112529619
5-chloro-4-nitro-N-(2-pyridin-2-ylethyl)thiophene-2-carboxamide
CID 112530264
2-amino-N-(1-hydroxy-2-methylpropan-2-yl)-3-nitrobenzamide
CID 110000875

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-4-nitrothiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-4-nitrothiophene-2-carboxamide (CID 84575934) is 5-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-4-nitrothiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-4-nitrothiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-4-nitrothiophene-2-carboxamide is CC(C)(CO)NC(=O)c1cc([N+](=O)[O-])c(Cl)s1.
What is the InChIKey of 5-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-4-nitrothiophene-2-carboxamide?
The InChIKey is IOVIAAMGDOOSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O4S/c1-9(2,4-13)11-8(14)6-3-5(12(15)16)7(10)17-6/h3,13H,4H2,1-2H3,(H,11,14).
What are the key properties of 5-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-4-nitrothiophene-2-carboxamide?
5-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-4-nitrothiophene-2-carboxamide has a molecular weight of 278.72 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-4-nitrothiophene-2-carboxamide is sourced from PubChem (CID 84575934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).