4-isocyanato-2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]naphthalene

C14H15NO — CID 134189064

IUPAC4-isocyanato-2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]naphthalene
SMILESO=C=Nc1c2c(cc3c1CCC3)CCCC2
InChIInChI=1S/C14H15NO/c16-9-15-14-12-6-2-1-4-10(12)8-11-5-3-7-13(11)14/h8H,1-7H2
InChIKeyMKJRVUUDAJFHBK-UHFFFAOYSA-N
MW213.28 g/mol
LogP3.02
Rot. Bonds1

About 4-isocyanato-2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]naphthalene

4-isocyanato-2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]naphthalene (PubChem CID 134189064) has the molecular formula C14H15NO and a molecular weight of 213.28 g/mol. Its IUPAC name is 4-isocyanato-2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]naphthalene.

Molecular Properties

Compound Name4-isocyanato-2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]naphthalene
PubChem CID134189064
Molecular FormulaC14H15NO
Molecular Weight213.28 g/mol
Exact Mass213.12
IUPAC Name4-isocyanato-2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]naphthalene
SMILESO=C=Nc1c2c(cc3c1CCC3)CCCC2
InChIInChI=1S/C14H15NO/c16-9-15-14-12-6-2-1-4-10(12)8-11-5-3-7-13(11)14/h8H,1-7H2
InChIKeyMKJRVUUDAJFHBK-UHFFFAOYSA-N
XLogP3.02
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 53.02
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

4-thionitroso-2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]naphthalene
CID 162519096
4-isocyanato-6-methyl-2,3-dihydro-1H-indene
CID 169352763
(3,5-dichlorophenyl)methanesulfonamide;1-[(3,5-dichlorophenyl)methylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene
CID 159349783
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(2-piperidin-1-ylethylsulfonyl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;2-piperidin-1-ylethanesulfonamide
CID 158493919
2-(ethylamino)ethanesulfonamide;1-[2-(ethylamino)ethylsulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene
CID 159846697
4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;methyl 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)propanoate;methyl 3-sulfamoylpropanoate
CID 159832990
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-piperidin-1-ylpropylsulfonyl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;3-piperidin-1-ylpropane-1-sulfonamide
CID 158507205
2-bromotricyclo[6.3.0.03,6]undeca-1,3(6),7-triene
CID 170565054
ethane;methane;9-methyl-1,2,3,4,5,6,7,8-octahydroanthracene
CID 142513105
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylpiperidin-3-yl)methylsulfonyl]urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;(1-methylpiperidin-3-yl)methanesulfonamide
CID 157378932
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-morpholin-4-ylpropylsulfonyl)urea;4-isocyanato-1,2,3,5,6,7-hexahydro-s-indacene;3-morpholin-4-ylpropane-1-sulfonamide
CID 162007542
5-bromo-7-(isocyanatomethyl)-1,2,3,4-tetrahydronaphthalene
CID 117419064

Frequently Asked Questions

What is the IUPAC name of 4-isocyanato-2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]naphthalene?
The IUPAC name of 4-isocyanato-2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]naphthalene (CID 134189064) is 4-isocyanato-2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]naphthalene.
What is the SMILES notation for 4-isocyanato-2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]naphthalene?
The canonical SMILES for 4-isocyanato-2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]naphthalene is O=C=Nc1c2c(cc3c1CCC3)CCCC2.
What is the InChIKey of 4-isocyanato-2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]naphthalene?
The InChIKey is MKJRVUUDAJFHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO/c16-9-15-14-12-6-2-1-4-10(12)8-11-5-3-7-13(11)14/h8H,1-7H2.
What are the key properties of 4-isocyanato-2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]naphthalene?
4-isocyanato-2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]naphthalene has a molecular weight of 213.28 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyanato-2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]naphthalene is sourced from PubChem (CID 134189064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).