4-(isocyanatomethyl)-3,6-dimethoxytricyclo[6.2.1.02,7]undeca-2,4,6-triene

C15H17NO3 — CID 117401814

IUPAC4-(isocyanatomethyl)-3,6-dimethoxytricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILESCOc1cc(CN=C=O)c(OC)c2c1C1CCC2C1
InChIInChI=1S/C15H17NO3/c1-18-12-6-11(7-16-8-17)15(19-2)14-10-4-3-9(5-10)13(12)14/h6,9-10H,3-5,7H2,1-2H3
InChIKeyWSXQONLRWVKXBD-UHFFFAOYSA-N
MW259.30 g/mol
LogP2.90
Rot. Bonds4

About 4-(isocyanatomethyl)-3,6-dimethoxytricyclo[6.2.1.02,7]undeca-2,4,6-triene

4-(isocyanatomethyl)-3,6-dimethoxytricyclo[6.2.1.02,7]undeca-2,4,6-triene (PubChem CID 117401814) has the molecular formula C15H17NO3 and a molecular weight of 259.30 g/mol. Its IUPAC name is 4-(isocyanatomethyl)-3,6-dimethoxytricyclo[6.2.1.02,7]undeca-2,4,6-triene.

Molecular Properties

Compound Name4-(isocyanatomethyl)-3,6-dimethoxytricyclo[6.2.1.02,7]undeca-2,4,6-triene
PubChem CID117401814
Molecular FormulaC15H17NO3
Molecular Weight259.30 g/mol
Exact Mass259.12
IUPAC Name4-(isocyanatomethyl)-3,6-dimethoxytricyclo[6.2.1.02,7]undeca-2,4,6-triene
SMILESCOc1cc(CN=C=O)c(OC)c2c1C1CCC2C1
InChIInChI=1S/C15H17NO3/c1-18-12-6-11(7-16-8-17)15(19-2)14-10-4-3-9(5-10)13(12)14/h6,9-10H,3-5,7H2,1-2H3
InChIKeyWSXQONLRWVKXBD-UHFFFAOYSA-N
XLogP2.90
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 52.90
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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Related Compounds

2-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)acetonitrile
CID 117360041
2-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)ethanol
CID 117373858
1-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)propan-2-ol
CID 117410596
2-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)-2-oxoacetic acid
CID 117442186
1,5-difluoro-3-(isocyanatomethyl)-2-methoxybenzene
CID 117288170
1,2-difluoro-5-(isocyanatomethyl)-3,4-dimethoxybenzene
CID 117329800
1-(isocyanatomethyl)-2-methoxy-4,5-dimethylbenzene
CID 82281358
3-amino-2-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)propanoic acid
CID 117470596
4-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)-4-oxobutanoic acid;zinc
CID 67884422
3-chloro-1-ethyl-5-(isocyanatomethyl)-2,4-dimethoxybenzene
CID 117392169
2-(isocyanatomethyl)-4,5-dimethoxybenzaldehyde
CID 117315279
1-bromo-3-(isocyanatomethyl)-2,5-dimethoxybenzene
CID 117432561

Frequently Asked Questions

What is the IUPAC name of 4-(isocyanatomethyl)-3,6-dimethoxytricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The IUPAC name of 4-(isocyanatomethyl)-3,6-dimethoxytricyclo[6.2.1.02,7]undeca-2,4,6-triene (CID 117401814) is 4-(isocyanatomethyl)-3,6-dimethoxytricyclo[6.2.1.02,7]undeca-2,4,6-triene.
What is the SMILES notation for 4-(isocyanatomethyl)-3,6-dimethoxytricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The canonical SMILES for 4-(isocyanatomethyl)-3,6-dimethoxytricyclo[6.2.1.02,7]undeca-2,4,6-triene is COc1cc(CN=C=O)c(OC)c2c1C1CCC2C1.
What is the InChIKey of 4-(isocyanatomethyl)-3,6-dimethoxytricyclo[6.2.1.02,7]undeca-2,4,6-triene?
The InChIKey is WSXQONLRWVKXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-18-12-6-11(7-16-8-17)15(19-2)14-10-4-3-9(5-10)13(12)14/h6,9-10H,3-5,7H2,1-2H3.
What are the key properties of 4-(isocyanatomethyl)-3,6-dimethoxytricyclo[6.2.1.02,7]undeca-2,4,6-triene?
4-(isocyanatomethyl)-3,6-dimethoxytricyclo[6.2.1.02,7]undeca-2,4,6-triene has a molecular weight of 259.30 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(isocyanatomethyl)-3,6-dimethoxytricyclo[6.2.1.02,7]undeca-2,4,6-triene is sourced from PubChem (CID 117401814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).