4-[2-(4-nitrophenyl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one

C16H13N3O4S — CID 26860702

IUPAC4-[2-(4-nitrophenyl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one
SMILESO=C1CN(C(=O)CSc2ccc([N+](=O)[O-])cc2)c2ccccc2N1
InChIInChI=1S/C16H13N3O4S/c20-15-9-18(14-4-2-1-3-13(14)17-15)16(21)10-24-12-7-5-11(6-8-12)19(22)23/h1-8H,9-10H2,(H,17,20)
InChIKeyDZOFLCGFVSZSOD-UHFFFAOYSA-N
MW343.36 g/mol
LogP2.67
Rot. Bonds4

About 4-[2-(4-nitrophenyl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one

4-[2-(4-nitrophenyl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one (PubChem CID 26860702) has the molecular formula C16H13N3O4S and a molecular weight of 343.36 g/mol. Its IUPAC name is 4-[2-(4-nitrophenyl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-[2-(4-nitrophenyl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one
PubChem CID26860702
Molecular FormulaC16H13N3O4S
Molecular Weight343.36 g/mol
Exact Mass343.06
IUPAC Name4-[2-(4-nitrophenyl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one
SMILESO=C1CN(C(=O)CSc2ccc([N+](=O)[O-])cc2)c2ccccc2N1
InChIInChI=1S/C16H13N3O4S/c20-15-9-18(14-4-2-1-3-13(14)17-15)16(21)10-24-12-7-5-11(6-8-12)19(22)23/h1-8H,9-10H2,(H,17,20)
InChIKeyDZOFLCGFVSZSOD-UHFFFAOYSA-N
XLogP2.67
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 52.67
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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Related Compounds

4-[2-(2-bromophenyl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one
CID 27087539
6-nitro-3-[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butyl]-1,3-benzoxazol-2-one
CID 26263040
4-[2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetyl]-1,3-dihydroquinoxalin-2-one
CID 3971197
4-(4-phenylsulfanylbutanoyl)-1,3-dihydroquinoxalin-2-one
CID 16863999
4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-1,3-dihydroquinoxalin-2-one
CID 2707110
4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 2394470
4-(5-nitro-1-benzothiophene-2-carbonyl)-1,3-dihydroquinoxalin-2-one
CID 16863942
4-(2-nitrosoacetyl)-1,3-dihydroquinoxalin-2-one
CID 54465544
4-(5-nitrofuran-2-carbonyl)-1,3-dihydroquinoxalin-2-one
CID 16863934
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-(2-nitrophenyl)acetate
CID 7832899
4-[4-(4-methoxyphenyl)sulfanylbutanoyl]-1,3-dihydroquinoxalin-2-one
CID 16864002
4-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 9390348

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-nitrophenyl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-[2-(4-nitrophenyl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one (CID 26860702) is 4-[2-(4-nitrophenyl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-[2-(4-nitrophenyl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-[2-(4-nitrophenyl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one is O=C1CN(C(=O)CSc2ccc([N+](=O)[O-])cc2)c2ccccc2N1.
What is the InChIKey of 4-[2-(4-nitrophenyl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one?
The InChIKey is DZOFLCGFVSZSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4S/c20-15-9-18(14-4-2-1-3-13(14)17-15)16(21)10-24-12-7-5-11(6-8-12)19(22)23/h1-8H,9-10H2,(H,17,20).
What are the key properties of 4-[2-(4-nitrophenyl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one?
4-[2-(4-nitrophenyl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one has a molecular weight of 343.36 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-nitrophenyl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 26860702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).