1,3,3-triisocyanato-6-methylcyclohexa-1,4-diene

C10H7N3O3 — CID 21439239

IUPAC1,3,3-triisocyanato-6-methylcyclohexa-1,4-diene
SMILESCC1C=CC(N=C=O)(N=C=O)C=C1N=C=O
InChIInChI=1S/C10H7N3O3/c1-8-2-3-10(12-6-15,13-7-16)4-9(8)11-5-14/h2-4,8H,1H3
InChIKeyKNVDWTKVRWOKSF-UHFFFAOYSA-N
MW217.18 g/mol
LogP0.78
Rot. Bonds3

About 1,3,3-triisocyanato-6-methylcyclohexa-1,4-diene

1,3,3-triisocyanato-6-methylcyclohexa-1,4-diene (PubChem CID 21439239) has the molecular formula C10H7N3O3 and a molecular weight of 217.18 g/mol. Its IUPAC name is 1,3,3-triisocyanato-6-methylcyclohexa-1,4-diene.

Molecular Properties

Compound Name1,3,3-triisocyanato-6-methylcyclohexa-1,4-diene
PubChem CID21439239
Molecular FormulaC10H7N3O3
Molecular Weight217.18 g/mol
Exact Mass217.05
IUPAC Name1,3,3-triisocyanato-6-methylcyclohexa-1,4-diene
SMILESCC1C=CC(N=C=O)(N=C=O)C=C1N=C=O
InChIInChI=1S/C10H7N3O3/c1-8-2-3-10(12-6-15,13-7-16)4-9(8)11-5-14/h2-4,8H,1H3
InChIKeyKNVDWTKVRWOKSF-UHFFFAOYSA-N
XLogP0.78
TPSA88.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.18
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3,3-triisocyanato-6-methylcyclohexa-1,4-diene?
The IUPAC name of 1,3,3-triisocyanato-6-methylcyclohexa-1,4-diene (CID 21439239) is 1,3,3-triisocyanato-6-methylcyclohexa-1,4-diene.
What is the SMILES notation for 1,3,3-triisocyanato-6-methylcyclohexa-1,4-diene?
The canonical SMILES for 1,3,3-triisocyanato-6-methylcyclohexa-1,4-diene is CC1C=CC(N=C=O)(N=C=O)C=C1N=C=O.
What is the InChIKey of 1,3,3-triisocyanato-6-methylcyclohexa-1,4-diene?
The InChIKey is KNVDWTKVRWOKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O3/c1-8-2-3-10(12-6-15,13-7-16)4-9(8)11-5-14/h2-4,8H,1H3.
What are the key properties of 1,3,3-triisocyanato-6-methylcyclohexa-1,4-diene?
1,3,3-triisocyanato-6-methylcyclohexa-1,4-diene has a molecular weight of 217.18 g/mol, XLogP of 0.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3-triisocyanato-6-methylcyclohexa-1,4-diene is sourced from PubChem (CID 21439239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).