2-(4-nitrophenyl)-5,6,7,8-tetrahydro-1,3-benzoxazine-4-thione

C14H12N2O3S — CID 800023

IUPAC2-(4-nitrophenyl)-5,6,7,8-tetrahydro-1,3-benzoxazine-4-thione
SMILESO=[N+]([O-])c1ccc(-c2nc(=S)c3c(o2)CCCC3)cc1
InChIInChI=1S/C14H12N2O3S/c17-16(18)10-7-5-9(6-8-10)13-15-14(20)11-3-1-2-4-12(11)19-13/h5-8H,1-4H2
InChIKeyQZRQOAJTTFSGKC-UHFFFAOYSA-N
MW288.33 g/mol
LogP3.86
Rot. Bonds2

About 2-(4-nitrophenyl)-5,6,7,8-tetrahydro-1,3-benzoxazine-4-thione

2-(4-nitrophenyl)-5,6,7,8-tetrahydro-1,3-benzoxazine-4-thione (PubChem CID 800023) has the molecular formula C14H12N2O3S and a molecular weight of 288.33 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-5,6,7,8-tetrahydro-1,3-benzoxazine-4-thione.

Molecular Properties

Compound Name2-(4-nitrophenyl)-5,6,7,8-tetrahydro-1,3-benzoxazine-4-thione
PubChem CID800023
Molecular FormulaC14H12N2O3S
Molecular Weight288.33 g/mol
Exact Mass288.06
IUPAC Name2-(4-nitrophenyl)-5,6,7,8-tetrahydro-1,3-benzoxazine-4-thione
SMILESO=[N+]([O-])c1ccc(-c2nc(=S)c3c(o2)CCCC3)cc1
InChIInChI=1S/C14H12N2O3S/c17-16(18)10-7-5-9(6-8-10)13-15-14(20)11-3-1-2-4-12(11)19-13/h5-8H,1-4H2
InChIKeyQZRQOAJTTFSGKC-UHFFFAOYSA-N
XLogP3.86
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 53.86
H-Bond Donors ≤ 50
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-5,6,7,8-tetrahydro-1,3-benzoxazine-4-thione?
The IUPAC name of 2-(4-nitrophenyl)-5,6,7,8-tetrahydro-1,3-benzoxazine-4-thione (CID 800023) is 2-(4-nitrophenyl)-5,6,7,8-tetrahydro-1,3-benzoxazine-4-thione.
What is the SMILES notation for 2-(4-nitrophenyl)-5,6,7,8-tetrahydro-1,3-benzoxazine-4-thione?
The canonical SMILES for 2-(4-nitrophenyl)-5,6,7,8-tetrahydro-1,3-benzoxazine-4-thione is O=[N+]([O-])c1ccc(-c2nc(=S)c3c(o2)CCCC3)cc1.
What is the InChIKey of 2-(4-nitrophenyl)-5,6,7,8-tetrahydro-1,3-benzoxazine-4-thione?
The InChIKey is QZRQOAJTTFSGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3S/c17-16(18)10-7-5-9(6-8-10)13-15-14(20)11-3-1-2-4-12(11)19-13/h5-8H,1-4H2.
What are the key properties of 2-(4-nitrophenyl)-5,6,7,8-tetrahydro-1,3-benzoxazine-4-thione?
2-(4-nitrophenyl)-5,6,7,8-tetrahydro-1,3-benzoxazine-4-thione has a molecular weight of 288.33 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-5,6,7,8-tetrahydro-1,3-benzoxazine-4-thione is sourced from PubChem (CID 800023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).