5-methyl-2-(5-nitrothiophen-2-yl)-2,3-dihydro-1,3-benzoxazole

C12H10N2O3S — CID 2797194

IUPAC5-methyl-2-(5-nitrothiophen-2-yl)-2,3-dihydro-1,3-benzoxazole
SMILESCc1ccc2c(c1)NC(c1ccc([N+](=O)[O-])s1)O2
InChIInChI=1S/C12H10N2O3S/c1-7-2-3-9-8(6-7)13-12(17-9)10-4-5-11(18-10)14(15)16/h2-6,12-13H,1H3
InChIKeyMRQKORNRKUHPBW-UHFFFAOYSA-N
MW262.29 g/mol
LogP3.47
Rot. Bonds2

About 5-methyl-2-(5-nitrothiophen-2-yl)-2,3-dihydro-1,3-benzoxazole

5-methyl-2-(5-nitrothiophen-2-yl)-2,3-dihydro-1,3-benzoxazole (PubChem CID 2797194) has the molecular formula C12H10N2O3S and a molecular weight of 262.29 g/mol. Its IUPAC name is 5-methyl-2-(5-nitrothiophen-2-yl)-2,3-dihydro-1,3-benzoxazole.

Molecular Properties

Compound Name5-methyl-2-(5-nitrothiophen-2-yl)-2,3-dihydro-1,3-benzoxazole
PubChem CID2797194
Molecular FormulaC12H10N2O3S
Molecular Weight262.29 g/mol
Exact Mass262.04
IUPAC Name5-methyl-2-(5-nitrothiophen-2-yl)-2,3-dihydro-1,3-benzoxazole
SMILESCc1ccc2c(c1)NC(c1ccc([N+](=O)[O-])s1)O2
InChIInChI=1S/C12H10N2O3S/c1-7-2-3-9-8(6-7)13-12(17-9)10-4-5-11(18-10)14(15)16/h2-6,12-13H,1H3
InChIKeyMRQKORNRKUHPBW-UHFFFAOYSA-N
XLogP3.47
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 53.47
H-Bond Donors ≤ 51
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 5-methyl-2-(5-nitrothiophen-2-yl)-2,3-dihydro-1,3-benzoxazole?
The IUPAC name of 5-methyl-2-(5-nitrothiophen-2-yl)-2,3-dihydro-1,3-benzoxazole (CID 2797194) is 5-methyl-2-(5-nitrothiophen-2-yl)-2,3-dihydro-1,3-benzoxazole.
What is the SMILES notation for 5-methyl-2-(5-nitrothiophen-2-yl)-2,3-dihydro-1,3-benzoxazole?
The canonical SMILES for 5-methyl-2-(5-nitrothiophen-2-yl)-2,3-dihydro-1,3-benzoxazole is Cc1ccc2c(c1)NC(c1ccc([N+](=O)[O-])s1)O2.
What is the InChIKey of 5-methyl-2-(5-nitrothiophen-2-yl)-2,3-dihydro-1,3-benzoxazole?
The InChIKey is MRQKORNRKUHPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O3S/c1-7-2-3-9-8(6-7)13-12(17-9)10-4-5-11(18-10)14(15)16/h2-6,12-13H,1H3.
What are the key properties of 5-methyl-2-(5-nitrothiophen-2-yl)-2,3-dihydro-1,3-benzoxazole?
5-methyl-2-(5-nitrothiophen-2-yl)-2,3-dihydro-1,3-benzoxazole has a molecular weight of 262.29 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(5-nitrothiophen-2-yl)-2,3-dihydro-1,3-benzoxazole is sourced from PubChem (CID 2797194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).