hydroxy-methylidene-[5-(5-nitro-2,3-dihydro-1,3-benzoxazol-2-yl)thiophen-2-yl]azanium

C12H10N3O4S+ — CID 123228252

IUPAChydroxy-methylidene-[5-(5-nitro-2,3-dihydro-1,3-benzoxazol-2-yl)thiophen-2-yl]azanium
SMILESC=[N+](O)c1ccc(C2Nc3cc([N+](=O)[O-])ccc3O2)s1
InChIInChI=1S/C12H10N3O4S/c1-14(16)11-5-4-10(20-11)12-13-8-6-7(15(17)18)2-3-9(8)19-12/h2-6,12-13,16H,1H2/q+1
InChIKeyAKWMGQAXDVMCII-UHFFFAOYSA-N
MW292.30 g/mol
LogP2.89
Rot. Bonds3

About hydroxy-methylidene-[5-(5-nitro-2,3-dihydro-1,3-benzoxazol-2-yl)thiophen-2-yl]azanium

hydroxy-methylidene-[5-(5-nitro-2,3-dihydro-1,3-benzoxazol-2-yl)thiophen-2-yl]azanium (PubChem CID 123228252) has the molecular formula C12H10N3O4S+ and a molecular weight of 292.30 g/mol. Its IUPAC name is hydroxy-methylidene-[5-(5-nitro-2,3-dihydro-1,3-benzoxazol-2-yl)thiophen-2-yl]azanium.

Molecular Properties

Compound Namehydroxy-methylidene-[5-(5-nitro-2,3-dihydro-1,3-benzoxazol-2-yl)thiophen-2-yl]azanium
PubChem CID123228252
Molecular FormulaC12H10N3O4S+
Molecular Weight292.30 g/mol
Exact Mass292.04
IUPAC Namehydroxy-methylidene-[5-(5-nitro-2,3-dihydro-1,3-benzoxazol-2-yl)thiophen-2-yl]azanium
SMILESC=[N+](O)c1ccc(C2Nc3cc([N+](=O)[O-])ccc3O2)s1
InChIInChI=1S/C12H10N3O4S/c1-14(16)11-5-4-10(20-11)12-13-8-6-7(15(17)18)2-3-9(8)19-12/h2-6,12-13,16H,1H2/q+1
InChIKeyAKWMGQAXDVMCII-UHFFFAOYSA-N
XLogP2.89
TPSA87.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 hydroxy-methylidene-[5-(5-nitro-2,3-dihydro-1,3-benzoxazol-2-yl)thiophen-2-yl]azanium?
The IUPAC name of hydroxy-methylidene-[5-(5-nitro-2,3-dihydro-1,3-benzoxazol-2-yl)thiophen-2-yl]azanium (CID 123228252) is hydroxy-methylidene-[5-(5-nitro-2,3-dihydro-1,3-benzoxazol-2-yl)thiophen-2-yl]azanium.
What is the SMILES notation for hydroxy-methylidene-[5-(5-nitro-2,3-dihydro-1,3-benzoxazol-2-yl)thiophen-2-yl]azanium?
The canonical SMILES for hydroxy-methylidene-[5-(5-nitro-2,3-dihydro-1,3-benzoxazol-2-yl)thiophen-2-yl]azanium is C=[N+](O)c1ccc(C2Nc3cc([N+](=O)[O-])ccc3O2)s1.
What is the InChIKey of hydroxy-methylidene-[5-(5-nitro-2,3-dihydro-1,3-benzoxazol-2-yl)thiophen-2-yl]azanium?
The InChIKey is AKWMGQAXDVMCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N3O4S/c1-14(16)11-5-4-10(20-11)12-13-8-6-7(15(17)18)2-3-9(8)19-12/h2-6,12-13,16H,1H2/q+1.
What are the key properties of hydroxy-methylidene-[5-(5-nitro-2,3-dihydro-1,3-benzoxazol-2-yl)thiophen-2-yl]azanium?
hydroxy-methylidene-[5-(5-nitro-2,3-dihydro-1,3-benzoxazol-2-yl)thiophen-2-yl]azanium has a molecular weight of 292.30 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-methylidene-[5-(5-nitro-2,3-dihydro-1,3-benzoxazol-2-yl)thiophen-2-yl]azanium is sourced from PubChem (CID 123228252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).