2-ethyl-7-nitro-4H-1,4-benzoxazine-3-thione

C10H10N2O3S — CID 22623059

IUPAC2-ethyl-7-nitro-4H-1,4-benzoxazine-3-thione
SMILESCCC1Oc2cc([N+](=O)[O-])ccc2NC1=S
InChIInChI=1S/C10H10N2O3S/c1-2-8-10(16)11-7-4-3-6(12(13)14)5-9(7)15-8/h3-5,8H,2H2,1H3,(H,11,16)
InChIKeyVLGIMPZKLVMJCZ-UHFFFAOYSA-N
MW238.27 g/mol
LogP2.51
Rot. Bonds2

About 2-ethyl-7-nitro-4H-1,4-benzoxazine-3-thione

2-ethyl-7-nitro-4H-1,4-benzoxazine-3-thione (PubChem CID 22623059) has the molecular formula C10H10N2O3S and a molecular weight of 238.27 g/mol. Its IUPAC name is 2-ethyl-7-nitro-4H-1,4-benzoxazine-3-thione.

Molecular Properties

Compound Name2-ethyl-7-nitro-4H-1,4-benzoxazine-3-thione
PubChem CID22623059
Molecular FormulaC10H10N2O3S
Molecular Weight238.27 g/mol
Exact Mass238.04
IUPAC Name2-ethyl-7-nitro-4H-1,4-benzoxazine-3-thione
SMILESCCC1Oc2cc([N+](=O)[O-])ccc2NC1=S
InChIInChI=1S/C10H10N2O3S/c1-2-8-10(16)11-7-4-3-6(12(13)14)5-9(7)15-8/h3-5,8H,2H2,1H3,(H,11,16)
InChIKeyVLGIMPZKLVMJCZ-UHFFFAOYSA-N
XLogP2.51
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

CID 70102370
CID 70102370
2-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-nitro-4H-1,4-benzoxazin-3-one
CID 170748803
2-[2-(7-nitro-3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]isoindole-1,3-dione
CID 3722645
2,2-dimethyl-6-nitro-4H-1,4-benzoxazine-3-thione
CID 59410527
(2R,3R)-3-hydroxy-7-nitro-2-propyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 15430149
1,2-diethyl-7-nitro-10H-phenoxazine
CID 175101316
(2R)-2-[2-[4-(2,6-dimethylphenyl)piperazin-1-ium-1-yl]ethyl]-7-nitro-4H-1,4-benzoxazin-3-one
CID 7084934
5,5-dimethyl-9-nitro-4,6-dihydro-1H-3,7,1-benzodioxazonin-2-one
CID 147160589
ethyl 2-methyl-7-nitro-3-oxo-4H-1,4-benzoxazine-2-carboxylate
CID 10869676
2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-7-nitro-4H-1,4-benzoxazin-3-one
CID 2766166
2-ethyl-6-nitro-3,4-dihydro-2H-chromene
CID 118021532
7-nitro-1,2,3,3a,5,9b-hexahydrocyclopenta[c]quinoline-4-thione
CID 22462447

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-7-nitro-4H-1,4-benzoxazine-3-thione?
The IUPAC name of 2-ethyl-7-nitro-4H-1,4-benzoxazine-3-thione (CID 22623059) is 2-ethyl-7-nitro-4H-1,4-benzoxazine-3-thione.
What is the SMILES notation for 2-ethyl-7-nitro-4H-1,4-benzoxazine-3-thione?
The canonical SMILES for 2-ethyl-7-nitro-4H-1,4-benzoxazine-3-thione is CCC1Oc2cc([N+](=O)[O-])ccc2NC1=S.
What is the InChIKey of 2-ethyl-7-nitro-4H-1,4-benzoxazine-3-thione?
The InChIKey is VLGIMPZKLVMJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O3S/c1-2-8-10(16)11-7-4-3-6(12(13)14)5-9(7)15-8/h3-5,8H,2H2,1H3,(H,11,16).
What are the key properties of 2-ethyl-7-nitro-4H-1,4-benzoxazine-3-thione?
2-ethyl-7-nitro-4H-1,4-benzoxazine-3-thione has a molecular weight of 238.27 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7-nitro-4H-1,4-benzoxazine-3-thione is sourced from PubChem (CID 22623059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).