1-isocyanato-4-[1-(4-isocyanato-3-methylphenyl)ethyl]-2-methylbenzene

C18H16N2O2 — CID 87355583

IUPAC1-isocyanato-4-[1-(4-isocyanato-3-methylphenyl)ethyl]-2-methylbenzene
SMILESCc1cc(C(C)c2ccc(N=C=O)c(C)c2)ccc1N=C=O
InChIInChI=1S/C18H16N2O2/c1-12-8-15(4-6-17(12)19-10-21)14(3)16-5-7-18(20-11-22)13(2)9-16/h4-9,14H,1-3H3
InChIKeyHZWXBGOKHWIUHC-UHFFFAOYSA-N
MW292.34 g/mol
LogP4.39
Rot. Bonds4

About 1-isocyanato-4-[1-(4-isocyanato-3-methylphenyl)ethyl]-2-methylbenzene

1-isocyanato-4-[1-(4-isocyanato-3-methylphenyl)ethyl]-2-methylbenzene (PubChem CID 87355583) has the molecular formula C18H16N2O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is 1-isocyanato-4-[1-(4-isocyanato-3-methylphenyl)ethyl]-2-methylbenzene.

Molecular Properties

Compound Name1-isocyanato-4-[1-(4-isocyanato-3-methylphenyl)ethyl]-2-methylbenzene
PubChem CID87355583
Molecular FormulaC18H16N2O2
Molecular Weight292.34 g/mol
Exact Mass292.12
IUPAC Name1-isocyanato-4-[1-(4-isocyanato-3-methylphenyl)ethyl]-2-methylbenzene
SMILESCc1cc(C(C)c2ccc(N=C=O)c(C)c2)ccc1N=C=O
InChIInChI=1S/C18H16N2O2/c1-12-8-15(4-6-17(12)19-10-21)14(3)16-5-7-18(20-11-22)13(2)9-16/h4-9,14H,1-3H3
InChIKeyHZWXBGOKHWIUHC-UHFFFAOYSA-N
XLogP4.39
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-isocyanato-4-[1-(4-isocyanato-3-methylphenyl)ethyl]-2-methylbenzene?
The IUPAC name of 1-isocyanato-4-[1-(4-isocyanato-3-methylphenyl)ethyl]-2-methylbenzene (CID 87355583) is 1-isocyanato-4-[1-(4-isocyanato-3-methylphenyl)ethyl]-2-methylbenzene.
What is the SMILES notation for 1-isocyanato-4-[1-(4-isocyanato-3-methylphenyl)ethyl]-2-methylbenzene?
The canonical SMILES for 1-isocyanato-4-[1-(4-isocyanato-3-methylphenyl)ethyl]-2-methylbenzene is Cc1cc(C(C)c2ccc(N=C=O)c(C)c2)ccc1N=C=O.
What is the InChIKey of 1-isocyanato-4-[1-(4-isocyanato-3-methylphenyl)ethyl]-2-methylbenzene?
The InChIKey is HZWXBGOKHWIUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2/c1-12-8-15(4-6-17(12)19-10-21)14(3)16-5-7-18(20-11-22)13(2)9-16/h4-9,14H,1-3H3.
What are the key properties of 1-isocyanato-4-[1-(4-isocyanato-3-methylphenyl)ethyl]-2-methylbenzene?
1-isocyanato-4-[1-(4-isocyanato-3-methylphenyl)ethyl]-2-methylbenzene has a molecular weight of 292.34 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-4-[1-(4-isocyanato-3-methylphenyl)ethyl]-2-methylbenzene is sourced from PubChem (CID 87355583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).