5-butyl-6-isocyanato-5-methylcyclohexa-1,3-diene

C12H17NO — CID 87595515

IUPAC5-butyl-6-isocyanato-5-methylcyclohexa-1,3-diene
SMILESCCCCC1(C)C=CC=CC1N=C=O
InChIInChI=1S/C12H17NO/c1-3-4-8-12(2)9-6-5-7-11(12)13-10-14/h5-7,9,11H,3-4,8H2,1-2H3
InChIKeyRRGSFDUODMQRRQ-UHFFFAOYSA-N
MW191.27 g/mol
LogP3.01
Rot. Bonds4

About 5-butyl-6-isocyanato-5-methylcyclohexa-1,3-diene

5-butyl-6-isocyanato-5-methylcyclohexa-1,3-diene (PubChem CID 87595515) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 5-butyl-6-isocyanato-5-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-butyl-6-isocyanato-5-methylcyclohexa-1,3-diene
PubChem CID87595515
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name5-butyl-6-isocyanato-5-methylcyclohexa-1,3-diene
SMILESCCCCC1(C)C=CC=CC1N=C=O
InChIInChI=1S/C12H17NO/c1-3-4-8-12(2)9-6-5-7-11(12)13-10-14/h5-7,9,11H,3-4,8H2,1-2H3
InChIKeyRRGSFDUODMQRRQ-UHFFFAOYSA-N
XLogP3.01
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 53.01
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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Related Compounds

5-Isocyanato-1,6-bis(2-methylcyclopenta-1,3-dien-1-yl)-6-(trifluoromethyl)cyclohexa-1,3-diene
CID 88219604
1-(Isocyanatomethyl)-4,6-dimethyl-5-propan-2-ylidenecyclohexa-1,3-diene
CID 19348899
5-(Isocyanatomethyl)-6,6-dimethyl-1-prop-1-en-2-ylcyclohexa-1,3-diene
CID 19608925
1-(Isocyanatomethyl)-5,6-dimethyl-5-prop-1-en-2-ylcyclohexa-1,3-diene
CID 22171919
6-Isocyanato-5,5-di(propan-2-yl)cyclohexa-1,3-diene
CID 87257657
6-(1-Isocyanato-2-methylprop-2-enyl)-5,5-dimethylcyclohexa-1,3-diene
CID 88085932
5-(1-Isocyanato-2-methylprop-2-enyl)-1,5-dimethylcyclohexa-1,3-diene
CID 88197689
6-(Isocyanatomethyl)-5-methyl-5-(2-methylprop-2-enyl)cyclohexa-1,3-diene
CID 88315179
1-But-2-enyl-5-isocyanato-1,3,3-trimethylcyclohexane
CID 117803037
1-(2-Isocyanatopropan-2-yl)-5,5-bis(prop-1-en-2-yl)cyclohexa-1,3-diene
CID 141470566
5-Ethenyl-5-(2-isocyanatopropyl)-2-methylcyclohexa-1,3-diene
CID 141752619
3-(Isocyanatomethyl)-3,5,5-trimethylcyclohexene
CID 154267175

Frequently Asked Questions

What is the IUPAC name of 5-butyl-6-isocyanato-5-methylcyclohexa-1,3-diene?
The IUPAC name of 5-butyl-6-isocyanato-5-methylcyclohexa-1,3-diene (CID 87595515) is 5-butyl-6-isocyanato-5-methylcyclohexa-1,3-diene.
What is the SMILES notation for 5-butyl-6-isocyanato-5-methylcyclohexa-1,3-diene?
The canonical SMILES for 5-butyl-6-isocyanato-5-methylcyclohexa-1,3-diene is CCCCC1(C)C=CC=CC1N=C=O.
What is the InChIKey of 5-butyl-6-isocyanato-5-methylcyclohexa-1,3-diene?
The InChIKey is RRGSFDUODMQRRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-3-4-8-12(2)9-6-5-7-11(12)13-10-14/h5-7,9,11H,3-4,8H2,1-2H3.
What are the key properties of 5-butyl-6-isocyanato-5-methylcyclohexa-1,3-diene?
5-butyl-6-isocyanato-5-methylcyclohexa-1,3-diene has a molecular weight of 191.27 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-6-isocyanato-5-methylcyclohexa-1,3-diene is sourced from PubChem (CID 87595515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).