zinc;2,4-diisocyanato-1-methylbenzene;oxygen(2-)

C9H6N2O3Zn — CID 162119581

IUPACzinc;2,4-diisocyanato-1-methylbenzene;oxygen(2-)
SMILESCc1ccc(N=C=O)cc1N=C=O.[O-2].[Zn+2]
InChIInChI=1S/C9H6N2O2.O.Zn/c1-7-2-3-8(10-5-12)4-9(7)11-6-13;;/h2-4H,1H3;;/q;-2;+2
InChIKeyZHFQAZGBUUQCOE-UHFFFAOYSA-N
MW255.55 g/mol
LogP1.81
Rot. Bonds2

About zinc;2,4-diisocyanato-1-methylbenzene;oxygen(2-)

zinc;2,4-diisocyanato-1-methylbenzene;oxygen(2-) (PubChem CID 162119581) has the molecular formula C9H6N2O3Zn and a molecular weight of 255.55 g/mol. Its IUPAC name is zinc;2,4-diisocyanato-1-methylbenzene;oxygen(2-).

Molecular Properties

Compound Namezinc;2,4-diisocyanato-1-methylbenzene;oxygen(2-)
PubChem CID162119581
Molecular FormulaC9H6N2O3Zn
Molecular Weight255.55 g/mol
Exact Mass253.97
IUPAC Namezinc;2,4-diisocyanato-1-methylbenzene;oxygen(2-)
SMILESCc1ccc(N=C=O)cc1N=C=O.[O-2].[Zn+2]
InChIInChI=1S/C9H6N2O2.O.Zn/c1-7-2-3-8(10-5-12)4-9(7)11-6-13;;/h2-4H,1H3;;/q;-2;+2
InChIKeyZHFQAZGBUUQCOE-UHFFFAOYSA-N
XLogP1.81
TPSA87.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.55
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2,4-diisocyanato-1-methylbenzene;hydron
CID 174698071
2,4-diisocyanato-1-methylbenzene;isocyanic acid
CID 87867376
2,4-diisocyanato-1-methylbenzene;isocyanatobenzene
CID 87329283
carbonyl diisocyanate;2,4-diisocyanato-1-methylbenzene
CID 175300596
1,4-diisocyanatobutane;2,4-diisocyanato-1-methylbenzene
CID 18769692
2,4-diisocyanato-1-methylbenzene;hexane-1,6-diol
CID 161059816
2,2-bis(hydroxymethyl)propane-1,3-diol;2,4-diisocyanato-1-methylbenzene
CID 88619906
2,4-diisocyanato-1-methylbenzene;methylideneurea
CID 160514739
2,4-diisocyanato-1-methylbenzene;2-(2-hydroxyethoxy)ethanol
CID 86733594
2,4-diisocyanato-1-methylbenzene;1-isocyanato-2-[(2-isocyanatophenyl)methyl]benzene
CID 160769129
but-1-ene-1,1-diol;2,4-diisocyanato-1-methylbenzene
CID 22760842
2-isocyanato-4-(3-isocyanato-4-methylphenyl)-1-methylbenzene
CID 88681911

Frequently Asked Questions

What is the IUPAC name of zinc;2,4-diisocyanato-1-methylbenzene;oxygen(2-)?
The IUPAC name of zinc;2,4-diisocyanato-1-methylbenzene;oxygen(2-) (CID 162119581) is zinc;2,4-diisocyanato-1-methylbenzene;oxygen(2-).
What is the SMILES notation for zinc;2,4-diisocyanato-1-methylbenzene;oxygen(2-)?
The canonical SMILES for zinc;2,4-diisocyanato-1-methylbenzene;oxygen(2-) is Cc1ccc(N=C=O)cc1N=C=O.[O-2].[Zn+2].
What is the InChIKey of zinc;2,4-diisocyanato-1-methylbenzene;oxygen(2-)?
The InChIKey is ZHFQAZGBUUQCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O2.O.Zn/c1-7-2-3-8(10-5-12)4-9(7)11-6-13;;/h2-4H,1H3;;/q;-2;+2.
What are the key properties of zinc;2,4-diisocyanato-1-methylbenzene;oxygen(2-)?
zinc;2,4-diisocyanato-1-methylbenzene;oxygen(2-) has a molecular weight of 255.55 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;2,4-diisocyanato-1-methylbenzene;oxygen(2-) is sourced from PubChem (CID 162119581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).