4-(3-nitrophenyl)-6-thiophen-2-yl-4,5-dihydro-3aH-2,1-benzoxazol-3-one

C17H12N2O4S — CID 118721372

IUPAC4-(3-nitrophenyl)-6-thiophen-2-yl-4,5-dihydro-3aH-2,1-benzoxazol-3-one
SMILESO=C1ON=C2C=C(c3cccs3)CC(c3cccc([N+](=O)[O-])c3)C12
InChIInChI=1S/C17H12N2O4S/c20-17-16-13(10-3-1-4-12(7-10)19(21)22)8-11(9-14(16)18-23-17)15-5-2-6-24-15/h1-7,9,13,16H,8H2
InChIKeyZORYLDMOTHBECN-UHFFFAOYSA-N
MW340.36 g/mol
LogP3.76
Rot. Bonds3

About 4-(3-nitrophenyl)-6-thiophen-2-yl-4,5-dihydro-3aH-2,1-benzoxazol-3-one

4-(3-nitrophenyl)-6-thiophen-2-yl-4,5-dihydro-3aH-2,1-benzoxazol-3-one (PubChem CID 118721372) has the molecular formula C17H12N2O4S and a molecular weight of 340.36 g/mol. Its IUPAC name is 4-(3-nitrophenyl)-6-thiophen-2-yl-4,5-dihydro-3aH-2,1-benzoxazol-3-one.

Molecular Properties

Compound Name4-(3-nitrophenyl)-6-thiophen-2-yl-4,5-dihydro-3aH-2,1-benzoxazol-3-one
PubChem CID118721372
Molecular FormulaC17H12N2O4S
Molecular Weight340.36 g/mol
Exact Mass340.05
IUPAC Name4-(3-nitrophenyl)-6-thiophen-2-yl-4,5-dihydro-3aH-2,1-benzoxazol-3-one
SMILESO=C1ON=C2C=C(c3cccs3)CC(c3cccc([N+](=O)[O-])c3)C12
InChIInChI=1S/C17H12N2O4S/c20-17-16-13(10-3-1-4-12(7-10)19(21)22)8-11(9-14(16)18-23-17)15-5-2-6-24-15/h1-7,9,13,16H,8H2
InChIKeyZORYLDMOTHBECN-UHFFFAOYSA-N
XLogP3.76
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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 4-(3-nitrophenyl)-6-thiophen-2-yl-4,5-dihydro-3aH-2,1-benzoxazol-3-one?
The IUPAC name of 4-(3-nitrophenyl)-6-thiophen-2-yl-4,5-dihydro-3aH-2,1-benzoxazol-3-one (CID 118721372) is 4-(3-nitrophenyl)-6-thiophen-2-yl-4,5-dihydro-3aH-2,1-benzoxazol-3-one.
What is the SMILES notation for 4-(3-nitrophenyl)-6-thiophen-2-yl-4,5-dihydro-3aH-2,1-benzoxazol-3-one?
The canonical SMILES for 4-(3-nitrophenyl)-6-thiophen-2-yl-4,5-dihydro-3aH-2,1-benzoxazol-3-one is O=C1ON=C2C=C(c3cccs3)CC(c3cccc([N+](=O)[O-])c3)C12.
What is the InChIKey of 4-(3-nitrophenyl)-6-thiophen-2-yl-4,5-dihydro-3aH-2,1-benzoxazol-3-one?
The InChIKey is ZORYLDMOTHBECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O4S/c20-17-16-13(10-3-1-4-12(7-10)19(21)22)8-11(9-14(16)18-23-17)15-5-2-6-24-15/h1-7,9,13,16H,8H2.
What are the key properties of 4-(3-nitrophenyl)-6-thiophen-2-yl-4,5-dihydro-3aH-2,1-benzoxazol-3-one?
4-(3-nitrophenyl)-6-thiophen-2-yl-4,5-dihydro-3aH-2,1-benzoxazol-3-one has a molecular weight of 340.36 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-nitrophenyl)-6-thiophen-2-yl-4,5-dihydro-3aH-2,1-benzoxazol-3-one is sourced from PubChem (CID 118721372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).