1,5-Diisocyanato-2-methyl-5-propylcyclohexa-1,3-diene

C12H14N2O2 — CID 175191651

IUPAC1,5-diisocyanato-2-methyl-5-propylcyclohexa-1,3-diene
SMILESCCCC1(CC(=C(C=C1)C)N=C=O)N=C=O
InChIInChI=1S/C12H14N2O2/c1-3-5-12(14-9-16)6-4-10(2)11(7-12)13-8-15/h4,6H,3,5,7H2,1-2H3
InChIKeyMHHGOIPVNQFPRY-UHFFFAOYSA-N
MW218.25 g/mol
LogP4.20
Rot. Bonds4

About 1,5-Diisocyanato-2-methyl-5-propylcyclohexa-1,3-diene

1,5-Diisocyanato-2-methyl-5-propylcyclohexa-1,3-diene (PubChem CID 175191651) has the molecular formula C12H14N2O2 and a molecular weight of 218.25 g/mol. Its IUPAC name is 1,5-diisocyanato-2-methyl-5-propylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1,5-Diisocyanato-2-methyl-5-propylcyclohexa-1,3-diene
PubChem CID175191651
Molecular FormulaC12H14N2O2
Molecular Weight218.25 g/mol
Exact Mass218.11
IUPAC Name1,5-diisocyanato-2-methyl-5-propylcyclohexa-1,3-diene
SMILESCCCC1(CC(=C(C=C1)C)N=C=O)N=C=O
InChIInChI=1S/C12H14N2O2/c1-3-5-12(14-9-16)6-4-10(2)11(7-12)13-8-15/h4,6H,3,5,7H2,1-2H3
InChIKeyMHHGOIPVNQFPRY-UHFFFAOYSA-N
XLogP4.20
TPSA58.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity424

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 54.20
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

4,4'-Methylene-bis-(4-isocyanatobenzene)
CID 6455733
1,5-Diisocyanato-5-methylcyclohexene
CID 57282282
1,5-Diisocyanato-2,5-dimethylcyclohexa-1,3-diene
CID 87071707
3,5-Diisocyanato-3,5-dimethylcyclohexene
CID 87072004
2,5-Diisocyanato-1,5-dimethylcyclohexa-1,3-diene
CID 87072231
2,5-Diisocyanato-1,3,4,5,6-pentamethylcyclohexa-1,3-diene
CID 87400662
2,5-Diisocyanato-1,4,5,6-tetramethylcyclohexa-1,3-diene
CID 87561341
6-Ethyl-2,5-diisocyanato-1,5-dimethylcyclohexa-1,3-diene
CID 87673411
2,5-Diisocyanato-1,3,4,5-tetramethylcyclohexa-1,3-diene
CID 88519497
4,5-Diisocyanato-1,5-dimethylcyclohexa-1,3-diene
CID 88683332
1,5-Diisocyanato-4,5-di(propan-2-yl)cyclohexa-1,3-diene
CID 89653163
2,6-Diethyl-1,6-diisocyanato-5-methylcyclohexa-1,3-diene
CID 121250349

Frequently Asked Questions

What is the IUPAC name of 1,5-Diisocyanato-2-methyl-5-propylcyclohexa-1,3-diene?
The IUPAC name of 1,5-Diisocyanato-2-methyl-5-propylcyclohexa-1,3-diene (CID 175191651) is 1,5-diisocyanato-2-methyl-5-propylcyclohexa-1,3-diene.
What is the SMILES notation for 1,5-Diisocyanato-2-methyl-5-propylcyclohexa-1,3-diene?
The canonical SMILES for 1,5-Diisocyanato-2-methyl-5-propylcyclohexa-1,3-diene is CCCC1(CC(=C(C=C1)C)N=C=O)N=C=O.
What is the InChIKey of 1,5-Diisocyanato-2-methyl-5-propylcyclohexa-1,3-diene?
The InChIKey is MHHGOIPVNQFPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-3-5-12(14-9-16)6-4-10(2)11(7-12)13-8-15/h4,6H,3,5,7H2,1-2H3.
What are the key properties of 1,5-Diisocyanato-2-methyl-5-propylcyclohexa-1,3-diene?
1,5-Diisocyanato-2-methyl-5-propylcyclohexa-1,3-diene has a molecular weight of 218.25 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-Diisocyanato-2-methyl-5-propylcyclohexa-1,3-diene is sourced from PubChem (CID 175191651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).