5-(cyclohexylmethyl)-5-isocyanato-2,3,3a,4,6,6a-hexahydro-1H-pentalene

C16H25NO — CID 141162571

IUPAC5-(cyclohexylmethyl)-5-isocyanato-2,3,3a,4,6,6a-hexahydro-1H-pentalene
SMILESO=C=NC1(CC2CCCCC2)CC2CCCC2C1
InChIInChI=1S/C16H25NO/c18-12-17-16(9-13-5-2-1-3-6-13)10-14-7-4-8-15(14)11-16/h13-15H,1-11H2
InChIKeyPNNAUIMXYJIDDG-UHFFFAOYSA-N
MW247.38 g/mol
LogP4.24
Rot. Bonds3

About 5-(cyclohexylmethyl)-5-isocyanato-2,3,3a,4,6,6a-hexahydro-1H-pentalene

5-(cyclohexylmethyl)-5-isocyanato-2,3,3a,4,6,6a-hexahydro-1H-pentalene (PubChem CID 141162571) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 5-(cyclohexylmethyl)-5-isocyanato-2,3,3a,4,6,6a-hexahydro-1H-pentalene.

Molecular Properties

Compound Name5-(cyclohexylmethyl)-5-isocyanato-2,3,3a,4,6,6a-hexahydro-1H-pentalene
PubChem CID141162571
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name5-(cyclohexylmethyl)-5-isocyanato-2,3,3a,4,6,6a-hexahydro-1H-pentalene
SMILESO=C=NC1(CC2CCCCC2)CC2CCCC2C1
InChIInChI=1S/C16H25NO/c18-12-17-16(9-13-5-2-1-3-6-13)10-14-7-4-8-15(14)11-16/h13-15H,1-11H2
InChIKeyPNNAUIMXYJIDDG-UHFFFAOYSA-N
XLogP4.24
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 54.24
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

1-isocyanato-1,3-bis(isocyanatomethyl)cyclohexane
CID 151555324
1-ethyl-1-isocyanato-3-(isocyanatomethyl)cyclohexane
CID 87690240
2-cycloheptyl-1,4-bis(isocyanatomethyl)cycloheptane
CID 150487523
1-(cyclobutylmethyl)-2-cyclopropylcyclopropan-1-amine
CID 84652267
isocyanatomethylcyclohexane;isocyanic acid
CID 139385004
4-(cyclohex-3-en-1-ylmethyl)-4-isocyanatocyclohexene
CID 91386073
1-isocyanato-1,3,5-tris(isocyanatomethyl)cyclohexane
CID 175599922
1-isocyanato-3-(isocyanatomethyl)-1-methylcyclohexane
CID 3022277
1-isocyanato-1-[(1-isocyanato-4-methylcyclohexyl)methyl]-4-methylcyclohexane
CID 22491444
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1,2,3,3a,4,5,6,6a-octahydropentalene;cyclobutane;cycloheptane;cyclohexane;cyclooctane;cyclopentane;cyclopropane
CID 158726060
1,2,3,3a,4,5,6,7,8,9,10,10a-dodecahydrocyclopenta[9]annulene
CID 58552309
(3aR,12aR)-1,2,3,3a,4,5,6,7,8,9,10,11,12,12a-tetradecahydrocyclopenta[11]annulene
CID 14112261

Frequently Asked Questions

What is the IUPAC name of 5-(cyclohexylmethyl)-5-isocyanato-2,3,3a,4,6,6a-hexahydro-1H-pentalene?
The IUPAC name of 5-(cyclohexylmethyl)-5-isocyanato-2,3,3a,4,6,6a-hexahydro-1H-pentalene (CID 141162571) is 5-(cyclohexylmethyl)-5-isocyanato-2,3,3a,4,6,6a-hexahydro-1H-pentalene.
What is the SMILES notation for 5-(cyclohexylmethyl)-5-isocyanato-2,3,3a,4,6,6a-hexahydro-1H-pentalene?
The canonical SMILES for 5-(cyclohexylmethyl)-5-isocyanato-2,3,3a,4,6,6a-hexahydro-1H-pentalene is O=C=NC1(CC2CCCCC2)CC2CCCC2C1.
What is the InChIKey of 5-(cyclohexylmethyl)-5-isocyanato-2,3,3a,4,6,6a-hexahydro-1H-pentalene?
The InChIKey is PNNAUIMXYJIDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c18-12-17-16(9-13-5-2-1-3-6-13)10-14-7-4-8-15(14)11-16/h13-15H,1-11H2.
What are the key properties of 5-(cyclohexylmethyl)-5-isocyanato-2,3,3a,4,6,6a-hexahydro-1H-pentalene?
5-(cyclohexylmethyl)-5-isocyanato-2,3,3a,4,6,6a-hexahydro-1H-pentalene has a molecular weight of 247.38 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohexylmethyl)-5-isocyanato-2,3,3a,4,6,6a-hexahydro-1H-pentalene is sourced from PubChem (CID 141162571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).