5-isocyanato-5-[(1-isocyanatocyclohexa-2,4-dien-1-yl)methyl]cyclohexa-1,3-diene

C15H14N2O2 — CID 6455733

IUPAC5-isocyanato-5-[(1-isocyanatocyclohexa-2,4-dien-1-yl)methyl]cyclohexa-1,3-diene
SMILESO=C=NC1(CC2(N=C=O)C=CC=CC2)C=CC=CC1
InChIInChI=1S/C15H14N2O2/c18-12-16-14(7-3-1-4-8-14)11-15(17-13-19)9-5-2-6-10-15/h1-7,9H,8,10-11H2
InChIKeyIWGYVVIYQQFRKB-UHFFFAOYSA-N
MW254.29 g/mol
LogP2.56
Rot. Bonds4

About 5-isocyanato-5-[(1-isocyanatocyclohexa-2,4-dien-1-yl)methyl]cyclohexa-1,3-diene

5-isocyanato-5-[(1-isocyanatocyclohexa-2,4-dien-1-yl)methyl]cyclohexa-1,3-diene (PubChem CID 6455733) has the molecular formula C15H14N2O2 and a molecular weight of 254.29 g/mol. Its IUPAC name is 5-isocyanato-5-[(1-isocyanatocyclohexa-2,4-dien-1-yl)methyl]cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-isocyanato-5-[(1-isocyanatocyclohexa-2,4-dien-1-yl)methyl]cyclohexa-1,3-diene
PubChem CID6455733
Molecular FormulaC15H14N2O2
Molecular Weight254.29 g/mol
Exact Mass254.11
IUPAC Name5-isocyanato-5-[(1-isocyanatocyclohexa-2,4-dien-1-yl)methyl]cyclohexa-1,3-diene
SMILESO=C=NC1(CC2(N=C=O)C=CC=CC2)C=CC=CC1
InChIInChI=1S/C15H14N2O2/c18-12-16-14(7-3-1-4-8-14)11-15(17-13-19)9-5-2-6-10-15/h1-7,9H,8,10-11H2
InChIKeyIWGYVVIYQQFRKB-UHFFFAOYSA-N
XLogP2.56
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.56
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 5-isocyanato-5-[(1-isocyanatocyclohexa-2,4-dien-1-yl)methyl]cyclohexa-1,3-diene?
The IUPAC name of 5-isocyanato-5-[(1-isocyanatocyclohexa-2,4-dien-1-yl)methyl]cyclohexa-1,3-diene (CID 6455733) is 5-isocyanato-5-[(1-isocyanatocyclohexa-2,4-dien-1-yl)methyl]cyclohexa-1,3-diene.
What is the SMILES notation for 5-isocyanato-5-[(1-isocyanatocyclohexa-2,4-dien-1-yl)methyl]cyclohexa-1,3-diene?
The canonical SMILES for 5-isocyanato-5-[(1-isocyanatocyclohexa-2,4-dien-1-yl)methyl]cyclohexa-1,3-diene is O=C=NC1(CC2(N=C=O)C=CC=CC2)C=CC=CC1.
What is the InChIKey of 5-isocyanato-5-[(1-isocyanatocyclohexa-2,4-dien-1-yl)methyl]cyclohexa-1,3-diene?
The InChIKey is IWGYVVIYQQFRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2/c18-12-16-14(7-3-1-4-8-14)11-15(17-13-19)9-5-2-6-10-15/h1-7,9H,8,10-11H2.
What are the key properties of 5-isocyanato-5-[(1-isocyanatocyclohexa-2,4-dien-1-yl)methyl]cyclohexa-1,3-diene?
5-isocyanato-5-[(1-isocyanatocyclohexa-2,4-dien-1-yl)methyl]cyclohexa-1,3-diene has a molecular weight of 254.29 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyanato-5-[(1-isocyanatocyclohexa-2,4-dien-1-yl)methyl]cyclohexa-1,3-diene is sourced from PubChem (CID 6455733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).