5-(isocyanatomethyl)-5,6,7,8-tetrahydronaphthalen-1-ol

C12H13NO2 — CID 112709876

IUPAC5-(isocyanatomethyl)-5,6,7,8-tetrahydronaphthalen-1-ol
SMILESO=C=NCC1CCCc2c(O)cccc21
InChIInChI=1S/C12H13NO2/c14-8-13-7-9-3-1-5-11-10(9)4-2-6-12(11)15/h2,4,6,9,15H,1,3,5,7H2
InChIKeyNWWIBHBZRLHWGX-UHFFFAOYSA-N
MW203.24 g/mol
LogP2.15
Rot. Bonds2

About 5-(isocyanatomethyl)-5,6,7,8-tetrahydronaphthalen-1-ol

5-(isocyanatomethyl)-5,6,7,8-tetrahydronaphthalen-1-ol (PubChem CID 112709876) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 5-(isocyanatomethyl)-5,6,7,8-tetrahydronaphthalen-1-ol.

Molecular Properties

Compound Name5-(isocyanatomethyl)-5,6,7,8-tetrahydronaphthalen-1-ol
PubChem CID112709876
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name5-(isocyanatomethyl)-5,6,7,8-tetrahydronaphthalen-1-ol
SMILESO=C=NCC1CCCc2c(O)cccc21
InChIInChI=1S/C12H13NO2/c14-8-13-7-9-3-1-5-11-10(9)4-2-6-12(11)15/h2,4,6,9,15H,1,3,5,7H2
InChIKeyNWWIBHBZRLHWGX-UHFFFAOYSA-N
XLogP2.15
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-fluoro-1-(isocyanatomethyl)-2,3-dihydro-1H-indene
CID 83829688
5-(2-bromoethyl)-5,6,7,8-tetrahydronaphthalen-1-ol
CID 57052297
5-(pyrrolidin-2-ylmethyl)-5,6,7,8-tetrahydronaphthalen-1-ol
CID 105490085
(1S)-5-hydroxy-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
CID 86336246
[(1R)-5-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl] acetate
CID 92978915
1-[(cyclopentylamino)methyl]-2,3-dihydro-1H-inden-4-ol
CID 105490143
5-(hydroxymethyl)-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 105458622
5-(1-hydroxy-2-methylpropan-2-yl)-5,6,7,8-tetrahydronaphthalen-1-ol
CID 105476149
carbanide;methanol;1,2,3,4-tetrahydronaphthalene-1,5-diol;titanium;titanium(2+)
CID 20637491
1-(azidomethyl)-5-methoxy-1,2,3,4-tetrahydronaphthalene
CID 14437044
2-fluoro-2-(5-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)acetic acid
CID 105481647
(5R)-5-[[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]methyl]-5,6,7,8-tetrahydronaphthalen-1-ol
CID 10545056

Frequently Asked Questions

What is the IUPAC name of 5-(isocyanatomethyl)-5,6,7,8-tetrahydronaphthalen-1-ol?
The IUPAC name of 5-(isocyanatomethyl)-5,6,7,8-tetrahydronaphthalen-1-ol (CID 112709876) is 5-(isocyanatomethyl)-5,6,7,8-tetrahydronaphthalen-1-ol.
What is the SMILES notation for 5-(isocyanatomethyl)-5,6,7,8-tetrahydronaphthalen-1-ol?
The canonical SMILES for 5-(isocyanatomethyl)-5,6,7,8-tetrahydronaphthalen-1-ol is O=C=NCC1CCCc2c(O)cccc21.
What is the InChIKey of 5-(isocyanatomethyl)-5,6,7,8-tetrahydronaphthalen-1-ol?
The InChIKey is NWWIBHBZRLHWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c14-8-13-7-9-3-1-5-11-10(9)4-2-6-12(11)15/h2,4,6,9,15H,1,3,5,7H2.
What are the key properties of 5-(isocyanatomethyl)-5,6,7,8-tetrahydronaphthalen-1-ol?
5-(isocyanatomethyl)-5,6,7,8-tetrahydronaphthalen-1-ol has a molecular weight of 203.24 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(isocyanatomethyl)-5,6,7,8-tetrahydronaphthalen-1-ol is sourced from PubChem (CID 112709876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).