(E)-1-(3-nitro-4-pyrrolidin-1-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine

C13H14N6O2 — CID 5347398

IUPAC(E)-1-(3-nitro-4-pyrrolidin-1-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine
SMILESO=[N+]([O-])c1cc(/C=N/n2cnnc2)ccc1N1CCCC1
InChIInChI=1S/C13H14N6O2/c20-19(21)13-7-11(8-16-18-9-14-15-10-18)3-4-12(13)17-5-1-2-6-17/h3-4,7-10H,1-2,5-6H2/b16-8+
InChIKeyWBSMGVNCUGTNGE-LZYBPNLTSA-N
MW286.29 g/mol
LogP1.67
Rot. Bonds4

About (E)-1-(3-nitro-4-pyrrolidin-1-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine

(E)-1-(3-nitro-4-pyrrolidin-1-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 5347398) has the molecular formula C13H14N6O2 and a molecular weight of 286.29 g/mol. Its IUPAC name is (E)-1-(3-nitro-4-pyrrolidin-1-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(E)-1-(3-nitro-4-pyrrolidin-1-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID5347398
Molecular FormulaC13H14N6O2
Molecular Weight286.29 g/mol
Exact Mass286.12
IUPAC Name(E)-1-(3-nitro-4-pyrrolidin-1-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine
SMILESO=[N+]([O-])c1cc(/C=N/n2cnnc2)ccc1N1CCCC1
InChIInChI=1S/C13H14N6O2/c20-19(21)13-7-11(8-16-18-9-14-15-10-18)3-4-12(13)17-5-1-2-6-17/h3-4,7-10H,1-2,5-6H2/b16-8+
InChIKeyWBSMGVNCUGTNGE-LZYBPNLTSA-N
XLogP1.67
TPSA89.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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)-1-(3-nitro-4-pyrrolidin-1-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (E)-1-(3-nitro-4-pyrrolidin-1-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine (CID 5347398) is (E)-1-(3-nitro-4-pyrrolidin-1-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (E)-1-(3-nitro-4-pyrrolidin-1-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (E)-1-(3-nitro-4-pyrrolidin-1-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine is O=[N+]([O-])c1cc(/C=N/n2cnnc2)ccc1N1CCCC1.
What is the InChIKey of (E)-1-(3-nitro-4-pyrrolidin-1-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is WBSMGVNCUGTNGE-LZYBPNLTSA-N. The full InChI is InChI=1S/C13H14N6O2/c20-19(21)13-7-11(8-16-18-9-14-15-10-18)3-4-12(13)17-5-1-2-6-17/h3-4,7-10H,1-2,5-6H2/b16-8+.
What are the key properties of (E)-1-(3-nitro-4-pyrrolidin-1-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine?
(E)-1-(3-nitro-4-pyrrolidin-1-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 286.29 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-nitro-4-pyrrolidin-1-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 5347398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).