1-(isocyanatomethyl)-4,6-dimethyl-5-propan-2-ylidenecyclohexa-1,3-diene

C13H17NO — CID 19348899

IUPAC1-(isocyanatomethyl)-4,6-dimethyl-5-propan-2-ylidenecyclohexa-1,3-diene
SMILESCC1=CC=C(CN=C=O)C(C)C1=C(C)C
InChIInChI=1S/C13H17NO/c1-9(2)13-10(3)5-6-12(11(13)4)7-14-8-15/h5-6,11H,7H2,1-4H3
InChIKeyCSKQLTAMMHIMMM-UHFFFAOYSA-N
MW203.28 g/mol
LogP3.18
Rot. Bonds2

About 1-(isocyanatomethyl)-4,6-dimethyl-5-propan-2-ylidenecyclohexa-1,3-diene

1-(isocyanatomethyl)-4,6-dimethyl-5-propan-2-ylidenecyclohexa-1,3-diene (PubChem CID 19348899) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is 1-(isocyanatomethyl)-4,6-dimethyl-5-propan-2-ylidenecyclohexa-1,3-diene.

Molecular Properties

Compound Name1-(isocyanatomethyl)-4,6-dimethyl-5-propan-2-ylidenecyclohexa-1,3-diene
PubChem CID19348899
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name1-(isocyanatomethyl)-4,6-dimethyl-5-propan-2-ylidenecyclohexa-1,3-diene
SMILESCC1=CC=C(CN=C=O)C(C)C1=C(C)C
InChIInChI=1S/C13H17NO/c1-9(2)13-10(3)5-6-12(11(13)4)7-14-8-15/h5-6,11H,7H2,1-4H3
InChIKeyCSKQLTAMMHIMMM-UHFFFAOYSA-N
XLogP3.18
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-(isocyanatomethyl)-4,6-dimethyl-5-propan-2-ylidenecyclohexa-1,3-diene?
The IUPAC name of 1-(isocyanatomethyl)-4,6-dimethyl-5-propan-2-ylidenecyclohexa-1,3-diene (CID 19348899) is 1-(isocyanatomethyl)-4,6-dimethyl-5-propan-2-ylidenecyclohexa-1,3-diene.
What is the SMILES notation for 1-(isocyanatomethyl)-4,6-dimethyl-5-propan-2-ylidenecyclohexa-1,3-diene?
The canonical SMILES for 1-(isocyanatomethyl)-4,6-dimethyl-5-propan-2-ylidenecyclohexa-1,3-diene is CC1=CC=C(CN=C=O)C(C)C1=C(C)C.
What is the InChIKey of 1-(isocyanatomethyl)-4,6-dimethyl-5-propan-2-ylidenecyclohexa-1,3-diene?
The InChIKey is CSKQLTAMMHIMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-9(2)13-10(3)5-6-12(11(13)4)7-14-8-15/h5-6,11H,7H2,1-4H3.
What are the key properties of 1-(isocyanatomethyl)-4,6-dimethyl-5-propan-2-ylidenecyclohexa-1,3-diene?
1-(isocyanatomethyl)-4,6-dimethyl-5-propan-2-ylidenecyclohexa-1,3-diene has a molecular weight of 203.28 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(isocyanatomethyl)-4,6-dimethyl-5-propan-2-ylidenecyclohexa-1,3-diene is sourced from PubChem (CID 19348899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).