2,5-diisocyanato-5-prop-2-enoxycyclohexa-1,3-diene

C11H10N2O3 — CID 88701890

IUPAC2,5-diisocyanato-5-prop-2-enoxycyclohexa-1,3-diene
SMILESC=CCOC1(N=C=O)C=CC(N=C=O)=CC1
InChIInChI=1S/C11H10N2O3/c1-2-7-16-11(13-9-15)5-3-10(4-6-11)12-8-14/h2-5H,1,6-7H2
InChIKeyWOXBEUNSDALWNO-UHFFFAOYSA-N
MW218.21 g/mol
LogP1.40
Rot. Bonds5

About 2,5-diisocyanato-5-prop-2-enoxycyclohexa-1,3-diene

2,5-diisocyanato-5-prop-2-enoxycyclohexa-1,3-diene (PubChem CID 88701890) has the molecular formula C11H10N2O3 and a molecular weight of 218.21 g/mol. Its IUPAC name is 2,5-diisocyanato-5-prop-2-enoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name2,5-diisocyanato-5-prop-2-enoxycyclohexa-1,3-diene
PubChem CID88701890
Molecular FormulaC11H10N2O3
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Name2,5-diisocyanato-5-prop-2-enoxycyclohexa-1,3-diene
SMILESC=CCOC1(N=C=O)C=CC(N=C=O)=CC1
InChIInChI=1S/C11H10N2O3/c1-2-7-16-11(13-9-15)5-3-10(4-6-11)12-8-14/h2-5H,1,6-7H2
InChIKeyWOXBEUNSDALWNO-UHFFFAOYSA-N
XLogP1.40
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 51.40
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-diisocyanato-5-prop-2-enoxycyclohexa-1,3-diene?
The IUPAC name of 2,5-diisocyanato-5-prop-2-enoxycyclohexa-1,3-diene (CID 88701890) is 2,5-diisocyanato-5-prop-2-enoxycyclohexa-1,3-diene.
What is the SMILES notation for 2,5-diisocyanato-5-prop-2-enoxycyclohexa-1,3-diene?
The canonical SMILES for 2,5-diisocyanato-5-prop-2-enoxycyclohexa-1,3-diene is C=CCOC1(N=C=O)C=CC(N=C=O)=CC1.
What is the InChIKey of 2,5-diisocyanato-5-prop-2-enoxycyclohexa-1,3-diene?
The InChIKey is WOXBEUNSDALWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3/c1-2-7-16-11(13-9-15)5-3-10(4-6-11)12-8-14/h2-5H,1,6-7H2.
What are the key properties of 2,5-diisocyanato-5-prop-2-enoxycyclohexa-1,3-diene?
2,5-diisocyanato-5-prop-2-enoxycyclohexa-1,3-diene has a molecular weight of 218.21 g/mol, XLogP of 1.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diisocyanato-5-prop-2-enoxycyclohexa-1,3-diene is sourced from PubChem (CID 88701890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).