[(1S,2S)-2-isocyanatocyclohexyl]oxymethylbenzene

C14H17NO2 — CID 11863574

IUPAC[(1S,2S)-2-isocyanatocyclohexyl]oxymethylbenzene
SMILESO=C=N[C@H]1CCCC[C@@H]1OCc1ccccc1
InChIInChI=1S/C14H17NO2/c16-11-15-13-8-4-5-9-14(13)17-10-12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-10H2/t13-,14-/m0/s1
InChIKeyHWVZRVVQFLEXHN-KBPBESRZSA-N
MW231.30 g/mol
LogP2.85
Rot. Bonds4

About [(1S,2S)-2-isocyanatocyclohexyl]oxymethylbenzene

[(1S,2S)-2-isocyanatocyclohexyl]oxymethylbenzene (PubChem CID 11863574) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is [(1S,2S)-2-isocyanatocyclohexyl]oxymethylbenzene.

Molecular Properties

Compound Name[(1S,2S)-2-isocyanatocyclohexyl]oxymethylbenzene
PubChem CID11863574
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name[(1S,2S)-2-isocyanatocyclohexyl]oxymethylbenzene
SMILESO=C=N[C@H]1CCCC[C@@H]1OCc1ccccc1
InChIInChI=1S/C14H17NO2/c16-11-15-13-8-4-5-9-14(13)17-10-12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-10H2/t13-,14-/m0/s1
InChIKeyHWVZRVVQFLEXHN-KBPBESRZSA-N
XLogP2.85
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.85
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-isocyanatocyclohexyl]oxymethylbenzene?
The IUPAC name of [(1S,2S)-2-isocyanatocyclohexyl]oxymethylbenzene (CID 11863574) is [(1S,2S)-2-isocyanatocyclohexyl]oxymethylbenzene.
What is the SMILES notation for [(1S,2S)-2-isocyanatocyclohexyl]oxymethylbenzene?
The canonical SMILES for [(1S,2S)-2-isocyanatocyclohexyl]oxymethylbenzene is O=C=N[C@H]1CCCC[C@@H]1OCc1ccccc1.
What is the InChIKey of [(1S,2S)-2-isocyanatocyclohexyl]oxymethylbenzene?
The InChIKey is HWVZRVVQFLEXHN-KBPBESRZSA-N. The full InChI is InChI=1S/C14H17NO2/c16-11-15-13-8-4-5-9-14(13)17-10-12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-10H2/t13-,14-/m0/s1.
What are the key properties of [(1S,2S)-2-isocyanatocyclohexyl]oxymethylbenzene?
[(1S,2S)-2-isocyanatocyclohexyl]oxymethylbenzene has a molecular weight of 231.30 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-isocyanatocyclohexyl]oxymethylbenzene is sourced from PubChem (CID 11863574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).