3-(isocyanatomethyl)-5,6,7,8-tetrahydronaphthalen-2-ol

C12H13NO2 — CID 117291478

IUPAC3-(isocyanatomethyl)-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESO=C=NCc1cc2c(cc1O)CCCC2
InChIInChI=1S/C12H13NO2/c14-8-13-7-11-5-9-3-1-2-4-10(9)6-12(11)15/h5-6,15H,1-4,7H2
InChIKeyVOFLHPKLQOLDOO-UHFFFAOYSA-N
MW203.24 g/mol
LogP2.11
Rot. Bonds2

About 3-(isocyanatomethyl)-5,6,7,8-tetrahydronaphthalen-2-ol

3-(isocyanatomethyl)-5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 117291478) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 3-(isocyanatomethyl)-5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

Compound Name3-(isocyanatomethyl)-5,6,7,8-tetrahydronaphthalen-2-ol
PubChem CID117291478
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name3-(isocyanatomethyl)-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESO=C=NCc1cc2c(cc1O)CCCC2
InChIInChI=1S/C12H13NO2/c14-8-13-7-11-5-9-3-1-2-4-10(9)6-12(11)15/h5-6,15H,1-4,7H2
InChIKeyVOFLHPKLQOLDOO-UHFFFAOYSA-N
XLogP2.11
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 ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(isocyanatomethyl)-5,6,7,8-tetrahydronaphthalen-2-ol?
The IUPAC name of 3-(isocyanatomethyl)-5,6,7,8-tetrahydronaphthalen-2-ol (CID 117291478) is 3-(isocyanatomethyl)-5,6,7,8-tetrahydronaphthalen-2-ol.
What is the SMILES notation for 3-(isocyanatomethyl)-5,6,7,8-tetrahydronaphthalen-2-ol?
The canonical SMILES for 3-(isocyanatomethyl)-5,6,7,8-tetrahydronaphthalen-2-ol is O=C=NCc1cc2c(cc1O)CCCC2.
What is the InChIKey of 3-(isocyanatomethyl)-5,6,7,8-tetrahydronaphthalen-2-ol?
The InChIKey is VOFLHPKLQOLDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c14-8-13-7-11-5-9-3-1-2-4-10(9)6-12(11)15/h5-6,15H,1-4,7H2.
What are the key properties of 3-(isocyanatomethyl)-5,6,7,8-tetrahydronaphthalen-2-ol?
3-(isocyanatomethyl)-5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 203.24 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(isocyanatomethyl)-5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 117291478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).