zinc 3-methanidyl-2-(2-methanidyloxyphenyl)-1,3-benzoxazol-3-ium

C15H12NO2Zn+ — CID 162483832

IUPACzinc 3-methanidyl-2-(2-methanidyloxyphenyl)-1,3-benzoxazol-3-ium
SMILES[CH2-]Oc1ccccc1-c1oc2ccccc2[n+]1[CH2-].[Zn+2]
InChIInChI=1S/C15H12NO2.Zn/c1-16-12-8-4-6-10-14(12)18-15(16)11-7-3-5-9-13(11)17-2;/h3-10H,1-2H2;/q-1;+2
InChIKeyAKYSEAVPKHAHJW-UHFFFAOYSA-N
MW303.66 g/mol
LogP3.19
Rot. Bonds2

About zinc 3-methanidyl-2-(2-methanidyloxyphenyl)-1,3-benzoxazol-3-ium

zinc 3-methanidyl-2-(2-methanidyloxyphenyl)-1,3-benzoxazol-3-ium (PubChem CID 162483832) has the molecular formula C15H12NO2Zn+ and a molecular weight of 303.66 g/mol. Its IUPAC name is zinc 3-methanidyl-2-(2-methanidyloxyphenyl)-1,3-benzoxazol-3-ium.

Molecular Properties

Compound Namezinc 3-methanidyl-2-(2-methanidyloxyphenyl)-1,3-benzoxazol-3-ium
PubChem CID162483832
Molecular FormulaC15H12NO2Zn+
Molecular Weight303.66 g/mol
Exact Mass302.02
IUPAC Namezinc 3-methanidyl-2-(2-methanidyloxyphenyl)-1,3-benzoxazol-3-ium
SMILES[CH2-]Oc1ccccc1-c1oc2ccccc2[n+]1[CH2-].[Zn+2]
InChIInChI=1S/C15H12NO2.Zn/c1-16-12-8-4-6-10-14(12)18-15(16)11-7-3-5-9-13(11)17-2;/h3-10H,1-2H2;/q-1;+2
InChIKeyAKYSEAVPKHAHJW-UHFFFAOYSA-N
XLogP3.19
TPSA26.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.66
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

beryllium;lithium;alumane;ethane;hydride;2-(2-methoxyphenyl)-3-methyl-1,3-benzoxazol-3-ium;bis(2-(2-methoxyphenyl)-3-methyl-5-phenyl-1,3,4-oxadiazol-3-ium)
CID 158917909
spiro[[1,3]benzoxazolo[3,2-c][1,3]benzoxazin-7-ium-6,11'-isoindolo[1,2-b][1,3]benzoxazol-10-ium]
CID 23561733
6-[2-(2-methoxyphenyl)-1,3-benzoxazol-3-ium-3-yl]-12-phenyl-6H-benzimidazolo[1,2-c][1,3]benzoxazin-7-ium
CID 91568262
2-(2-methylperoxyphenyl)-1-benzofuran
CID 134976959
5-(1-benzofuran-2-yl)-3-(2-methoxyphenyl)-1,2-oxazole
CID 99964755
2-[(2-methoxyphenyl)methyl]-1-benzofuran
CID 21435281
9,10-dimethoxy-6H-chromeno[3,4-b]quinoline
CID 164886579
2-[2-(iodomethyl)phenyl]-1-benzofuran
CID 146186545
2,5-bis(2-prop-2-enoxyphenyl)-1,3,4-oxadiazole
CID 10404642
2-[2-(2-methoxyphenyl)-1,3-benzoxazol-6-yl]acetic acid
CID 82036591
CID 168730973
CID 168730973
3-(2-methoxyphenyl)-1,2-dimethyldibenzofuran
CID 170175004

Frequently Asked Questions

What is the IUPAC name of zinc 3-methanidyl-2-(2-methanidyloxyphenyl)-1,3-benzoxazol-3-ium?
The IUPAC name of zinc 3-methanidyl-2-(2-methanidyloxyphenyl)-1,3-benzoxazol-3-ium (CID 162483832) is zinc 3-methanidyl-2-(2-methanidyloxyphenyl)-1,3-benzoxazol-3-ium.
What is the SMILES notation for zinc 3-methanidyl-2-(2-methanidyloxyphenyl)-1,3-benzoxazol-3-ium?
The canonical SMILES for zinc 3-methanidyl-2-(2-methanidyloxyphenyl)-1,3-benzoxazol-3-ium is [CH2-]Oc1ccccc1-c1oc2ccccc2[n+]1[CH2-].[Zn+2].
What is the InChIKey of zinc 3-methanidyl-2-(2-methanidyloxyphenyl)-1,3-benzoxazol-3-ium?
The InChIKey is AKYSEAVPKHAHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12NO2.Zn/c1-16-12-8-4-6-10-14(12)18-15(16)11-7-3-5-9-13(11)17-2;/h3-10H,1-2H2;/q-1;+2.
What are the key properties of zinc 3-methanidyl-2-(2-methanidyloxyphenyl)-1,3-benzoxazol-3-ium?
zinc 3-methanidyl-2-(2-methanidyloxyphenyl)-1,3-benzoxazol-3-ium has a molecular weight of 303.66 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 3-methanidyl-2-(2-methanidyloxyphenyl)-1,3-benzoxazol-3-ium is sourced from PubChem (CID 162483832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).