2-cyclohexyl-1-isocyanato-3-pentylbenzene

C18H25NO — CID 129206524

IUPAC2-cyclohexyl-1-isocyanato-3-pentylbenzene
SMILESCCCCCc1cccc(N=C=O)c1C1CCCCC1
InChIInChI=1S/C18H25NO/c1-2-3-5-9-16-12-8-13-17(19-14-20)18(16)15-10-6-4-7-11-15/h8,12-13,15H,2-7,9-11H2,1H3
InChIKeyXSJSZNOTZZELGR-UHFFFAOYSA-N
MW271.40 g/mol
LogP5.43
Rot. Bonds6

About 2-cyclohexyl-1-isocyanato-3-pentylbenzene

2-cyclohexyl-1-isocyanato-3-pentylbenzene (PubChem CID 129206524) has the molecular formula C18H25NO and a molecular weight of 271.40 g/mol. Its IUPAC name is 2-cyclohexyl-1-isocyanato-3-pentylbenzene.

Molecular Properties

Compound Name2-cyclohexyl-1-isocyanato-3-pentylbenzene
PubChem CID129206524
Molecular FormulaC18H25NO
Molecular Weight271.40 g/mol
Exact Mass271.19
IUPAC Name2-cyclohexyl-1-isocyanato-3-pentylbenzene
SMILESCCCCCc1cccc(N=C=O)c1C1CCCCC1
InChIInChI=1S/C18H25NO/c1-2-3-5-9-16-12-8-13-17(19-14-20)18(16)15-10-6-4-7-11-15/h8,12-13,15H,2-7,9-11H2,1H3
InChIKeyXSJSZNOTZZELGR-UHFFFAOYSA-N
XLogP5.43
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500271.40
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1-decyl-2-isocyanatobenzene
CID 22218784
2-cyclohexyl-1-pentyl-3-phenylbenzene;formonitrile
CID 70430440
1-ethyl-2-hexyl-3-isocyanatobenzene
CID 88782236
1-cyclohexyl-2-heptylbenzene
CID 154399814
2-butyl-1,3-diisocyanatobenzene
CID 87259034
1,3-dicyclohexyl-2-(2-fluoroethyl)-4-pentylbenzene
CID 141229460
(2-cyclohexyl-3-propylphenyl)boronic acid
CID 54116276
1,3-diisocyanato-2-propylbenzene
CID 141450228
1-ethyl-2-isocyanatobenzene
CID 583486
3-cyclohexyl-1-pentyl-4-phenyl-2-(4-propylcyclohexyl)benzene
CID 173141669
2-cyclohexyl-1-ethyl-3-iodobenzene
CID 175261690
2-butyl-6-cyclobutylaniline
CID 172550525

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-1-isocyanato-3-pentylbenzene?
The IUPAC name of 2-cyclohexyl-1-isocyanato-3-pentylbenzene (CID 129206524) is 2-cyclohexyl-1-isocyanato-3-pentylbenzene.
What is the SMILES notation for 2-cyclohexyl-1-isocyanato-3-pentylbenzene?
The canonical SMILES for 2-cyclohexyl-1-isocyanato-3-pentylbenzene is CCCCCc1cccc(N=C=O)c1C1CCCCC1.
What is the InChIKey of 2-cyclohexyl-1-isocyanato-3-pentylbenzene?
The InChIKey is XSJSZNOTZZELGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO/c1-2-3-5-9-16-12-8-13-17(19-14-20)18(16)15-10-6-4-7-11-15/h8,12-13,15H,2-7,9-11H2,1H3.
What are the key properties of 2-cyclohexyl-1-isocyanato-3-pentylbenzene?
2-cyclohexyl-1-isocyanato-3-pentylbenzene has a molecular weight of 271.40 g/mol, XLogP of 5.43, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-1-isocyanato-3-pentylbenzene is sourced from PubChem (CID 129206524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).