(E)-N-indazol-1-yl-1-(5-nitrothiophen-2-yl)methanimine

C12H8N4O2S — CID 15716647

IUPAC(E)-N-indazol-1-yl-1-(5-nitrothiophen-2-yl)methanimine
SMILESO=[N+]([O-])c1ccc(/C=N/n2ncc3ccccc32)s1
InChIInChI=1S/C12H8N4O2S/c17-16(18)12-6-5-10(19-12)8-14-15-11-4-2-1-3-9(11)7-13-15/h1-8H/b14-8+
InChIKeyZMVCKRQAFRABAO-RIYZIHGNSA-N
MW272.29 g/mol
LogP2.89
Rot. Bonds3

About (E)-N-indazol-1-yl-1-(5-nitrothiophen-2-yl)methanimine

(E)-N-indazol-1-yl-1-(5-nitrothiophen-2-yl)methanimine (PubChem CID 15716647) has the molecular formula C12H8N4O2S and a molecular weight of 272.29 g/mol. Its IUPAC name is (E)-N-indazol-1-yl-1-(5-nitrothiophen-2-yl)methanimine.

Molecular Properties

Compound Name(E)-N-indazol-1-yl-1-(5-nitrothiophen-2-yl)methanimine
PubChem CID15716647
Molecular FormulaC12H8N4O2S
Molecular Weight272.29 g/mol
Exact Mass272.04
IUPAC Name(E)-N-indazol-1-yl-1-(5-nitrothiophen-2-yl)methanimine
SMILESO=[N+]([O-])c1ccc(/C=N/n2ncc3ccccc32)s1
InChIInChI=1S/C12H8N4O2S/c17-16(18)12-6-5-10(19-12)8-14-15-11-4-2-1-3-9(11)7-13-15/h1-8H/b14-8+
InChIKeyZMVCKRQAFRABAO-RIYZIHGNSA-N
XLogP2.89
TPSA73.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 52.89
H-Bond Donors ≤ 50
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-indazol-1-yl-1-(5-nitrothiophen-2-yl)methanimine?
The IUPAC name of (E)-N-indazol-1-yl-1-(5-nitrothiophen-2-yl)methanimine (CID 15716647) is (E)-N-indazol-1-yl-1-(5-nitrothiophen-2-yl)methanimine.
What is the SMILES notation for (E)-N-indazol-1-yl-1-(5-nitrothiophen-2-yl)methanimine?
The canonical SMILES for (E)-N-indazol-1-yl-1-(5-nitrothiophen-2-yl)methanimine is O=[N+]([O-])c1ccc(/C=N/n2ncc3ccccc32)s1.
What is the InChIKey of (E)-N-indazol-1-yl-1-(5-nitrothiophen-2-yl)methanimine?
The InChIKey is ZMVCKRQAFRABAO-RIYZIHGNSA-N. The full InChI is InChI=1S/C12H8N4O2S/c17-16(18)12-6-5-10(19-12)8-14-15-11-4-2-1-3-9(11)7-13-15/h1-8H/b14-8+.
What are the key properties of (E)-N-indazol-1-yl-1-(5-nitrothiophen-2-yl)methanimine?
(E)-N-indazol-1-yl-1-(5-nitrothiophen-2-yl)methanimine has a molecular weight of 272.29 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-indazol-1-yl-1-(5-nitrothiophen-2-yl)methanimine is sourced from PubChem (CID 15716647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).