N-[5-(5-nitro-2,3-dihydro-1,3-benzoxazol-3-ium-2-yl)thiophen-2-yl]methanimine oxide

C12H10N3O4S+ — CID 58302142

IUPACN-[5-(5-nitro-2,3-dihydro-1,3-benzoxazol-3-ium-2-yl)thiophen-2-yl]methanimine oxide
SMILESC=[N+]([O-])c1ccc(C2[NH2+]c3cc([N+](=O)[O-])ccc3O2)s1
InChIInChI=1S/C12H9N3O4S/c1-14(16)11-5-4-10(20-11)12-13-8-6-7(15(17)18)2-3-9(8)19-12/h2-6,12-13H,1H2/p+1
InChIKeyOBHLAGVRKJHYCM-UHFFFAOYSA-O
MW292.30 g/mol
LogP1.78
Rot. Bonds3

About N-[5-(5-nitro-2,3-dihydro-1,3-benzoxazol-3-ium-2-yl)thiophen-2-yl]methanimine oxide

N-[5-(5-nitro-2,3-dihydro-1,3-benzoxazol-3-ium-2-yl)thiophen-2-yl]methanimine oxide (PubChem CID 58302142) has the molecular formula C12H10N3O4S+ and a molecular weight of 292.30 g/mol. Its IUPAC name is N-[5-(5-nitro-2,3-dihydro-1,3-benzoxazol-3-ium-2-yl)thiophen-2-yl]methanimine oxide.

Molecular Properties

Compound NameN-[5-(5-nitro-2,3-dihydro-1,3-benzoxazol-3-ium-2-yl)thiophen-2-yl]methanimine oxide
PubChem CID58302142
Molecular FormulaC12H10N3O4S+
Molecular Weight292.30 g/mol
Exact Mass292.04
IUPAC NameN-[5-(5-nitro-2,3-dihydro-1,3-benzoxazol-3-ium-2-yl)thiophen-2-yl]methanimine oxide
SMILESC=[N+]([O-])c1ccc(C2[NH2+]c3cc([N+](=O)[O-])ccc3O2)s1
InChIInChI=1S/C12H9N3O4S/c1-14(16)11-5-4-10(20-11)12-13-8-6-7(15(17)18)2-3-9(8)19-12/h2-6,12-13H,1H2/p+1
InChIKeyOBHLAGVRKJHYCM-UHFFFAOYSA-O
XLogP1.78
TPSA95.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-(5-nitro-2,3-dihydro-1,3-benzoxazol-3-ium-2-yl)thiophen-2-yl]methanimine oxide?
The IUPAC name of N-[5-(5-nitro-2,3-dihydro-1,3-benzoxazol-3-ium-2-yl)thiophen-2-yl]methanimine oxide (CID 58302142) is N-[5-(5-nitro-2,3-dihydro-1,3-benzoxazol-3-ium-2-yl)thiophen-2-yl]methanimine oxide.
What is the SMILES notation for N-[5-(5-nitro-2,3-dihydro-1,3-benzoxazol-3-ium-2-yl)thiophen-2-yl]methanimine oxide?
The canonical SMILES for N-[5-(5-nitro-2,3-dihydro-1,3-benzoxazol-3-ium-2-yl)thiophen-2-yl]methanimine oxide is C=[N+]([O-])c1ccc(C2[NH2+]c3cc([N+](=O)[O-])ccc3O2)s1.
What is the InChIKey of N-[5-(5-nitro-2,3-dihydro-1,3-benzoxazol-3-ium-2-yl)thiophen-2-yl]methanimine oxide?
The InChIKey is OBHLAGVRKJHYCM-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H9N3O4S/c1-14(16)11-5-4-10(20-11)12-13-8-6-7(15(17)18)2-3-9(8)19-12/h2-6,12-13H,1H2/p+1.
What are the key properties of N-[5-(5-nitro-2,3-dihydro-1,3-benzoxazol-3-ium-2-yl)thiophen-2-yl]methanimine oxide?
N-[5-(5-nitro-2,3-dihydro-1,3-benzoxazol-3-ium-2-yl)thiophen-2-yl]methanimine oxide has a molecular weight of 292.30 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(5-nitro-2,3-dihydro-1,3-benzoxazol-3-ium-2-yl)thiophen-2-yl]methanimine oxide is sourced from PubChem (CID 58302142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).