N-(5-methyl-1,2-oxazol-3-yl)-5-nitrothiophene-2-carboxamide

C9H7N3O4S — CID 4047415

IUPACN-(5-methyl-1,2-oxazol-3-yl)-5-nitrothiophene-2-carboxamide
SMILESCc1cc(NC(=O)c2ccc([N+](=O)[O-])s2)no1
InChIInChI=1S/C9H7N3O4S/c1-5-4-7(11-16-5)10-9(13)6-2-3-8(17-6)12(14)15/h2-4H,1H3,(H,10,11,13)
InChIKeyUXCPURMLPYCTRP-UHFFFAOYSA-N
MW253.24 g/mol
LogP2.21
Rot. Bonds3

About N-(5-methyl-1,2-oxazol-3-yl)-5-nitrothiophene-2-carboxamide

N-(5-methyl-1,2-oxazol-3-yl)-5-nitrothiophene-2-carboxamide (PubChem CID 4047415) has the molecular formula C9H7N3O4S and a molecular weight of 253.24 g/mol. Its IUPAC name is N-(5-methyl-1,2-oxazol-3-yl)-5-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(5-methyl-1,2-oxazol-3-yl)-5-nitrothiophene-2-carboxamide
PubChem CID4047415
Molecular FormulaC9H7N3O4S
Molecular Weight253.24 g/mol
Exact Mass253.02
IUPAC NameN-(5-methyl-1,2-oxazol-3-yl)-5-nitrothiophene-2-carboxamide
SMILESCc1cc(NC(=O)c2ccc([N+](=O)[O-])s2)no1
InChIInChI=1S/C9H7N3O4S/c1-5-4-7(11-16-5)10-9(13)6-2-3-8(17-6)12(14)15/h2-4H,1H3,(H,10,11,13)
InChIKeyUXCPURMLPYCTRP-UHFFFAOYSA-N
XLogP2.21
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.24
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-(5-methyl-1,2-oxazol-3-yl)-5-nitrothiophene-2-carboxamide?
The IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-5-nitrothiophene-2-carboxamide (CID 4047415) is N-(5-methyl-1,2-oxazol-3-yl)-5-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-(5-methyl-1,2-oxazol-3-yl)-5-nitrothiophene-2-carboxamide?
The canonical SMILES for N-(5-methyl-1,2-oxazol-3-yl)-5-nitrothiophene-2-carboxamide is Cc1cc(NC(=O)c2ccc([N+](=O)[O-])s2)no1.
What is the InChIKey of N-(5-methyl-1,2-oxazol-3-yl)-5-nitrothiophene-2-carboxamide?
The InChIKey is UXCPURMLPYCTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O4S/c1-5-4-7(11-16-5)10-9(13)6-2-3-8(17-6)12(14)15/h2-4H,1H3,(H,10,11,13).
What are the key properties of N-(5-methyl-1,2-oxazol-3-yl)-5-nitrothiophene-2-carboxamide?
N-(5-methyl-1,2-oxazol-3-yl)-5-nitrothiophene-2-carboxamide has a molecular weight of 253.24 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-1,2-oxazol-3-yl)-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 4047415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).