(3E)-6-isocyanato-3-(4-isocyanato-3,4-dimethylcyclohexa-2,5-dien-1-ylidene)-1,6-dimethylcyclohexa-1,4-diene

C18H18N2O2 — CID 87138299

IUPAC(3E)-6-isocyanato-3-(4-isocyanato-3,4-dimethylcyclohexa-2,5-dien-1-ylidene)-1,6-dimethylcyclohexa-1,4-diene
SMILESCC1=C/C(=C2\C=CC(C)(N=C=O)C(C)=C2)C=CC1(C)N=C=O
InChIInChI=1S/C18H18N2O2/c1-13-9-15(5-7-17(13,3)19-11-21)16-6-8-18(4,20-12-22)14(2)10-16/h5-10H,1-4H3/b16-15+
InChIKeyYZDMUSPWNUPNOU-FOCLMDBBSA-N
MW294.35 g/mol
LogP3.50
Rot. Bonds2

About (3E)-6-isocyanato-3-(4-isocyanato-3,4-dimethylcyclohexa-2,5-dien-1-ylidene)-1,6-dimethylcyclohexa-1,4-diene

(3E)-6-isocyanato-3-(4-isocyanato-3,4-dimethylcyclohexa-2,5-dien-1-ylidene)-1,6-dimethylcyclohexa-1,4-diene (PubChem CID 87138299) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is (3E)-6-isocyanato-3-(4-isocyanato-3,4-dimethylcyclohexa-2,5-dien-1-ylidene)-1,6-dimethylcyclohexa-1,4-diene.

Molecular Properties

Compound Name(3E)-6-isocyanato-3-(4-isocyanato-3,4-dimethylcyclohexa-2,5-dien-1-ylidene)-1,6-dimethylcyclohexa-1,4-diene
PubChem CID87138299
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name(3E)-6-isocyanato-3-(4-isocyanato-3,4-dimethylcyclohexa-2,5-dien-1-ylidene)-1,6-dimethylcyclohexa-1,4-diene
SMILESCC1=C/C(=C2\C=CC(C)(N=C=O)C(C)=C2)C=CC1(C)N=C=O
InChIInChI=1S/C18H18N2O2/c1-13-9-15(5-7-17(13,3)19-11-21)16-6-8-18(4,20-12-22)14(2)10-16/h5-10H,1-4H3/b16-15+
InChIKeyYZDMUSPWNUPNOU-FOCLMDBBSA-N
XLogP3.50
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.50
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 (3E)-6-isocyanato-3-(4-isocyanato-3,4-dimethylcyclohexa-2,5-dien-1-ylidene)-1,6-dimethylcyclohexa-1,4-diene?
The IUPAC name of (3E)-6-isocyanato-3-(4-isocyanato-3,4-dimethylcyclohexa-2,5-dien-1-ylidene)-1,6-dimethylcyclohexa-1,4-diene (CID 87138299) is (3E)-6-isocyanato-3-(4-isocyanato-3,4-dimethylcyclohexa-2,5-dien-1-ylidene)-1,6-dimethylcyclohexa-1,4-diene.
What is the SMILES notation for (3E)-6-isocyanato-3-(4-isocyanato-3,4-dimethylcyclohexa-2,5-dien-1-ylidene)-1,6-dimethylcyclohexa-1,4-diene?
The canonical SMILES for (3E)-6-isocyanato-3-(4-isocyanato-3,4-dimethylcyclohexa-2,5-dien-1-ylidene)-1,6-dimethylcyclohexa-1,4-diene is CC1=C/C(=C2\C=CC(C)(N=C=O)C(C)=C2)C=CC1(C)N=C=O.
What is the InChIKey of (3E)-6-isocyanato-3-(4-isocyanato-3,4-dimethylcyclohexa-2,5-dien-1-ylidene)-1,6-dimethylcyclohexa-1,4-diene?
The InChIKey is YZDMUSPWNUPNOU-FOCLMDBBSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-13-9-15(5-7-17(13,3)19-11-21)16-6-8-18(4,20-12-22)14(2)10-16/h5-10H,1-4H3/b16-15+.
What are the key properties of (3E)-6-isocyanato-3-(4-isocyanato-3,4-dimethylcyclohexa-2,5-dien-1-ylidene)-1,6-dimethylcyclohexa-1,4-diene?
(3E)-6-isocyanato-3-(4-isocyanato-3,4-dimethylcyclohexa-2,5-dien-1-ylidene)-1,6-dimethylcyclohexa-1,4-diene has a molecular weight of 294.35 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-isocyanato-3-(4-isocyanato-3,4-dimethylcyclohexa-2,5-dien-1-ylidene)-1,6-dimethylcyclohexa-1,4-diene is sourced from PubChem (CID 87138299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).