carbonyl diisocyanate;2,4-diisocyanato-1-methylbenzene

C12H6N4O5 — CID 175300596

IUPACcarbonyl diisocyanate;2,4-diisocyanato-1-methylbenzene
SMILESCc1ccc(N=C=O)cc1N=C=O.O=C=NC(=O)N=C=O
InChIInChI=1S/C9H6N2O2.C3N2O3/c1-7-2-3-8(10-5-12)4-9(7)11-6-13;6-1-4-3(8)5-2-7/h2-4H,1H3;
InChIKeyXKEHQLXVDYGQAK-UHFFFAOYSA-N
MW286.20 g/mol
LogP1.71
Rot. Bonds2

About carbonyl diisocyanate;2,4-diisocyanato-1-methylbenzene

carbonyl diisocyanate;2,4-diisocyanato-1-methylbenzene (PubChem CID 175300596) has the molecular formula C12H6N4O5 and a molecular weight of 286.20 g/mol. Its IUPAC name is carbonyl diisocyanate;2,4-diisocyanato-1-methylbenzene.

Molecular Properties

Compound Namecarbonyl diisocyanate;2,4-diisocyanato-1-methylbenzene
PubChem CID175300596
Molecular FormulaC12H6N4O5
Molecular Weight286.20 g/mol
Exact Mass286.03
IUPAC Namecarbonyl diisocyanate;2,4-diisocyanato-1-methylbenzene
SMILESCc1ccc(N=C=O)cc1N=C=O.O=C=NC(=O)N=C=O
InChIInChI=1S/C9H6N2O2.C3N2O3/c1-7-2-3-8(10-5-12)4-9(7)11-6-13;6-1-4-3(8)5-2-7/h2-4H,1H3;
InChIKeyXKEHQLXVDYGQAK-UHFFFAOYSA-N
XLogP1.71
TPSA134.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.20
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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
zinc;2,4-diisocyanato-1-methylbenzene;oxygen(2-)
CID 162119581
2,4-diisocyanato-1-methylbenzene;isocyanic acid
CID 87867376
2,4-diisocyanato-1-methylbenzene;methylideneurea
CID 160514739
2,4-diisocyanato-1-methylbenzene;isocyanatobenzene
CID 87329283
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;2-(2-hydroxyethoxy)ethanol
CID 86733594
2,4-diisocyanato-1-methylbenzene;1-isocyanato-2-[(2-isocyanatophenyl)methyl]benzene
CID 160769129
1,4-diisocyanatobutane;2,4-diisocyanato-1-methylbenzene
CID 18769692
but-1-ene-1,1-diol;2,4-diisocyanato-1-methylbenzene
CID 22760842
2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;2,4-diisocyanato-1-methylbenzene
CID 170852790

Frequently Asked Questions

What is the IUPAC name of carbonyl diisocyanate;2,4-diisocyanato-1-methylbenzene?
The IUPAC name of carbonyl diisocyanate;2,4-diisocyanato-1-methylbenzene (CID 175300596) is carbonyl diisocyanate;2,4-diisocyanato-1-methylbenzene.
What is the SMILES notation for carbonyl diisocyanate;2,4-diisocyanato-1-methylbenzene?
The canonical SMILES for carbonyl diisocyanate;2,4-diisocyanato-1-methylbenzene is Cc1ccc(N=C=O)cc1N=C=O.O=C=NC(=O)N=C=O.
What is the InChIKey of carbonyl diisocyanate;2,4-diisocyanato-1-methylbenzene?
The InChIKey is XKEHQLXVDYGQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O2.C3N2O3/c1-7-2-3-8(10-5-12)4-9(7)11-6-13;6-1-4-3(8)5-2-7/h2-4H,1H3;.
What are the key properties of carbonyl diisocyanate;2,4-diisocyanato-1-methylbenzene?
carbonyl diisocyanate;2,4-diisocyanato-1-methylbenzene has a molecular weight of 286.20 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carbonyl diisocyanate;2,4-diisocyanato-1-methylbenzene is sourced from PubChem (CID 175300596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).