1-(2-isocyanatopropan-2-yl)-5,5-bis(prop-1-en-2-yl)cyclohexa-1,3-diene

C16H21NO — CID 141470566

IUPAC1-(2-isocyanatopropan-2-yl)-5,5-bis(prop-1-en-2-yl)cyclohexa-1,3-diene
SMILESC=C(C)C1(C(=C)C)C=CC=C(C(C)(C)N=C=O)C1
InChIInChI=1S/C16H21NO/c1-12(2)16(13(3)4)9-7-8-14(10-16)15(5,6)17-11-18/h7-9H,1,3,10H2,2,4-6H3
InChIKeyOZIUIHUQWQVCNO-UHFFFAOYSA-N
MW243.35 g/mol
LogP4.13
Rot. Bonds4

About 1-(2-isocyanatopropan-2-yl)-5,5-bis(prop-1-en-2-yl)cyclohexa-1,3-diene

1-(2-isocyanatopropan-2-yl)-5,5-bis(prop-1-en-2-yl)cyclohexa-1,3-diene (PubChem CID 141470566) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is 1-(2-isocyanatopropan-2-yl)-5,5-bis(prop-1-en-2-yl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-(2-isocyanatopropan-2-yl)-5,5-bis(prop-1-en-2-yl)cyclohexa-1,3-diene
PubChem CID141470566
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name1-(2-isocyanatopropan-2-yl)-5,5-bis(prop-1-en-2-yl)cyclohexa-1,3-diene
SMILESC=C(C)C1(C(=C)C)C=CC=C(C(C)(C)N=C=O)C1
InChIInChI=1S/C16H21NO/c1-12(2)16(13(3)4)9-7-8-14(10-16)15(5,6)17-11-18/h7-9H,1,3,10H2,2,4-6H3
InChIKeyOZIUIHUQWQVCNO-UHFFFAOYSA-N
XLogP4.13
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 54.13
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-(2-Isocyanatopropan-2-yl)-1-prop-1-en-2-ylcyclohexa-1,3-diene
CID 22967207
1-(2-Isocyanatopropan-2-yl)-5-propan-2-ylidenecyclohexa-1,3-diene
CID 87519789
5-Butyl-6-isocyanato-5-methylcyclohexa-1,3-diene
CID 87595515
5-(1-Isocyanato-2-methylprop-2-enyl)-1,5-dimethylcyclohexa-1,3-diene
CID 88197689
5-Isocyanato-1-[(5-isocyanato-5-methylcyclohexa-1,3-dien-1-yl)methyl]-5-methylcyclohexa-1,3-diene
CID 88236083
1-(2-Isocyanatopropan-2-yl)-3-(2,3,3-trimethylbutan-2-yl)cyclohexa-1,3-diene
CID 123391664
1,5-Bis(2-isocyanatopropan-2-yl)cyclohexa-1,3-diene
CID 134238648
6-Isocyanato-2,6-dipropylcyclohexa-1,3-diene
CID 139803307
5-Isocyanato-5,6-dimethyl-1-prop-1-en-2-ylcyclohexa-1,3-diene
CID 141485317
5-Ethenyl-5-(2-isocyanatopropyl)-2-methylcyclohexa-1,3-diene
CID 141752619
1,5-Bis(2-isocyanatopropan-2-yl)-5-methylcyclohexa-1,3-diene
CID 147861553
(3E,5Z)-9-isocyanato-2,2,3,9-tetramethyl-7-methylidenedeca-3,5-diene
CID 148711602

Frequently Asked Questions

What is the IUPAC name of 1-(2-isocyanatopropan-2-yl)-5,5-bis(prop-1-en-2-yl)cyclohexa-1,3-diene?
The IUPAC name of 1-(2-isocyanatopropan-2-yl)-5,5-bis(prop-1-en-2-yl)cyclohexa-1,3-diene (CID 141470566) is 1-(2-isocyanatopropan-2-yl)-5,5-bis(prop-1-en-2-yl)cyclohexa-1,3-diene.
What is the SMILES notation for 1-(2-isocyanatopropan-2-yl)-5,5-bis(prop-1-en-2-yl)cyclohexa-1,3-diene?
The canonical SMILES for 1-(2-isocyanatopropan-2-yl)-5,5-bis(prop-1-en-2-yl)cyclohexa-1,3-diene is C=C(C)C1(C(=C)C)C=CC=C(C(C)(C)N=C=O)C1.
What is the InChIKey of 1-(2-isocyanatopropan-2-yl)-5,5-bis(prop-1-en-2-yl)cyclohexa-1,3-diene?
The InChIKey is OZIUIHUQWQVCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO/c1-12(2)16(13(3)4)9-7-8-14(10-16)15(5,6)17-11-18/h7-9H,1,3,10H2,2,4-6H3.
What are the key properties of 1-(2-isocyanatopropan-2-yl)-5,5-bis(prop-1-en-2-yl)cyclohexa-1,3-diene?
1-(2-isocyanatopropan-2-yl)-5,5-bis(prop-1-en-2-yl)cyclohexa-1,3-diene has a molecular weight of 243.35 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-isocyanatopropan-2-yl)-5,5-bis(prop-1-en-2-yl)cyclohexa-1,3-diene is sourced from PubChem (CID 141470566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).