2-[3-(4,5-dihydro-1H-imidazol-3-ium-2-yl)-5-nitrophenyl]-4,5-dihydro-1H-imidazol-3-ium

C12H15N5O2+2 — CID 7072772

IUPAC2-[3-(4,5-dihydro-1H-imidazol-3-ium-2-yl)-5-nitrophenyl]-4,5-dihydro-1H-imidazol-3-ium
SMILESO=[N+]([O-])c1cc(C2=[NH+]CCN2)cc(C2=[NH+]CCN2)c1
InChIInChI=1S/C12H13N5O2/c18-17(19)10-6-8(11-13-1-2-14-11)5-9(7-10)12-15-3-4-16-12/h5-7H,1-4H2,(H,13,14)(H,15,16)/p+2
InChIKeyMTZPNEUCJNZQBQ-UHFFFAOYSA-P
MW261.28 g/mol
LogP-3.54
Rot. Bonds3

About 2-[3-(4,5-dihydro-1H-imidazol-3-ium-2-yl)-5-nitrophenyl]-4,5-dihydro-1H-imidazol-3-ium

2-[3-(4,5-dihydro-1H-imidazol-3-ium-2-yl)-5-nitrophenyl]-4,5-dihydro-1H-imidazol-3-ium (PubChem CID 7072772) has the molecular formula C12H15N5O2+2 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-[3-(4,5-dihydro-1H-imidazol-3-ium-2-yl)-5-nitrophenyl]-4,5-dihydro-1H-imidazol-3-ium.

Molecular Properties

Compound Name2-[3-(4,5-dihydro-1H-imidazol-3-ium-2-yl)-5-nitrophenyl]-4,5-dihydro-1H-imidazol-3-ium
PubChem CID7072772
Molecular FormulaC12H15N5O2+2
Molecular Weight261.28 g/mol
Exact Mass261.12
IUPAC Name2-[3-(4,5-dihydro-1H-imidazol-3-ium-2-yl)-5-nitrophenyl]-4,5-dihydro-1H-imidazol-3-ium
SMILESO=[N+]([O-])c1cc(C2=[NH+]CCN2)cc(C2=[NH+]CCN2)c1
InChIInChI=1S/C12H13N5O2/c18-17(19)10-6-8(11-13-1-2-14-11)5-9(7-10)12-15-3-4-16-12/h5-7H,1-4H2,(H,13,14)(H,15,16)/p+2
InChIKeyMTZPNEUCJNZQBQ-UHFFFAOYSA-P
XLogP-3.54
TPSA95.14 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 5-3.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 2-[3-(4,5-dihydro-1H-imidazol-3-ium-2-yl)-5-nitrophenyl]-4,5-dihydro-1H-imidazol-3-ium?
The IUPAC name of 2-[3-(4,5-dihydro-1H-imidazol-3-ium-2-yl)-5-nitrophenyl]-4,5-dihydro-1H-imidazol-3-ium (CID 7072772) is 2-[3-(4,5-dihydro-1H-imidazol-3-ium-2-yl)-5-nitrophenyl]-4,5-dihydro-1H-imidazol-3-ium.
What is the SMILES notation for 2-[3-(4,5-dihydro-1H-imidazol-3-ium-2-yl)-5-nitrophenyl]-4,5-dihydro-1H-imidazol-3-ium?
The canonical SMILES for 2-[3-(4,5-dihydro-1H-imidazol-3-ium-2-yl)-5-nitrophenyl]-4,5-dihydro-1H-imidazol-3-ium is O=[N+]([O-])c1cc(C2=[NH+]CCN2)cc(C2=[NH+]CCN2)c1.
What is the InChIKey of 2-[3-(4,5-dihydro-1H-imidazol-3-ium-2-yl)-5-nitrophenyl]-4,5-dihydro-1H-imidazol-3-ium?
The InChIKey is MTZPNEUCJNZQBQ-UHFFFAOYSA-P. The full InChI is InChI=1S/C12H13N5O2/c18-17(19)10-6-8(11-13-1-2-14-11)5-9(7-10)12-15-3-4-16-12/h5-7H,1-4H2,(H,13,14)(H,15,16)/p+2.
What are the key properties of 2-[3-(4,5-dihydro-1H-imidazol-3-ium-2-yl)-5-nitrophenyl]-4,5-dihydro-1H-imidazol-3-ium?
2-[3-(4,5-dihydro-1H-imidazol-3-ium-2-yl)-5-nitrophenyl]-4,5-dihydro-1H-imidazol-3-ium has a molecular weight of 261.28 g/mol, XLogP of -3.54, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4,5-dihydro-1H-imidazol-3-ium-2-yl)-5-nitrophenyl]-4,5-dihydro-1H-imidazol-3-ium is sourced from PubChem (CID 7072772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).