1,2-diisocyanato-3-methylbenzene;3,5,5-trimethylcyclohex-2-en-1-one

C18H20N2O3 — CID 19756746

IUPAC1,2-diisocyanato-3-methylbenzene;3,5,5-trimethylcyclohex-2-en-1-one
SMILESCC1=CC(=O)CC(C)(C)C1.Cc1cccc(N=C=O)c1N=C=O
InChIInChI=1S/C9H6N2O2.C9H14O/c1-7-3-2-4-8(10-5-12)9(7)11-6-13;1-7-4-8(10)6-9(2,3)5-7/h2-4H,1H3;4H,5-6H2,1-3H3
InChIKeyDWMFSOOUIPYAHY-UHFFFAOYSA-N
MW312.37 g/mol
LogP4.25
Rot. Bonds2

About 1,2-diisocyanato-3-methylbenzene;3,5,5-trimethylcyclohex-2-en-1-one

1,2-diisocyanato-3-methylbenzene;3,5,5-trimethylcyclohex-2-en-1-one (PubChem CID 19756746) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is 1,2-diisocyanato-3-methylbenzene;3,5,5-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name1,2-diisocyanato-3-methylbenzene;3,5,5-trimethylcyclohex-2-en-1-one
PubChem CID19756746
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name1,2-diisocyanato-3-methylbenzene;3,5,5-trimethylcyclohex-2-en-1-one
SMILESCC1=CC(=O)CC(C)(C)C1.Cc1cccc(N=C=O)c1N=C=O
InChIInChI=1S/C9H6N2O2.C9H14O/c1-7-3-2-4-8(10-5-12)9(7)11-6-13;1-7-4-8(10)6-9(2,3)5-7/h2-4H,1H3;4H,5-6H2,1-3H3
InChIKeyDWMFSOOUIPYAHY-UHFFFAOYSA-N
XLogP4.25
TPSA75.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-diisocyanato-3-methylbenzene;3,5,5-trimethylcyclohex-2-en-1-one?
The IUPAC name of 1,2-diisocyanato-3-methylbenzene;3,5,5-trimethylcyclohex-2-en-1-one (CID 19756746) is 1,2-diisocyanato-3-methylbenzene;3,5,5-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for 1,2-diisocyanato-3-methylbenzene;3,5,5-trimethylcyclohex-2-en-1-one?
The canonical SMILES for 1,2-diisocyanato-3-methylbenzene;3,5,5-trimethylcyclohex-2-en-1-one is CC1=CC(=O)CC(C)(C)C1.Cc1cccc(N=C=O)c1N=C=O.
What is the InChIKey of 1,2-diisocyanato-3-methylbenzene;3,5,5-trimethylcyclohex-2-en-1-one?
The InChIKey is DWMFSOOUIPYAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O2.C9H14O/c1-7-3-2-4-8(10-5-12)9(7)11-6-13;1-7-4-8(10)6-9(2,3)5-7/h2-4H,1H3;4H,5-6H2,1-3H3.
What are the key properties of 1,2-diisocyanato-3-methylbenzene;3,5,5-trimethylcyclohex-2-en-1-one?
1,2-diisocyanato-3-methylbenzene;3,5,5-trimethylcyclohex-2-en-1-one has a molecular weight of 312.37 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diisocyanato-3-methylbenzene;3,5,5-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 19756746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).