[(1R,6S)-6-isocyanatocyclohex-2-en-1-yl]benzene

C13H13NO — CID 15190420

IUPAC[(1R,6S)-6-isocyanatocyclohex-2-en-1-yl]benzene
SMILESO=C=N[C@H]1CCC=C[C@@H]1c1ccccc1
InChIInChI=1S/C13H13NO/c15-10-14-13-9-5-4-8-12(13)11-6-2-1-3-7-11/h1-4,6-8,12-13H,5,9H2/t12-,13+/m1/s1
InChIKeyZMFIPFHAFQFALO-OLZOCXBDSA-N
MW199.25 g/mol
LogP2.82
Rot. Bonds2

About [(1R,6S)-6-isocyanatocyclohex-2-en-1-yl]benzene

[(1R,6S)-6-isocyanatocyclohex-2-en-1-yl]benzene (PubChem CID 15190420) has the molecular formula C13H13NO and a molecular weight of 199.25 g/mol. Its IUPAC name is [(1R,6S)-6-isocyanatocyclohex-2-en-1-yl]benzene.

Molecular Properties

Compound Name[(1R,6S)-6-isocyanatocyclohex-2-en-1-yl]benzene
PubChem CID15190420
Molecular FormulaC13H13NO
Molecular Weight199.25 g/mol
Exact Mass199.10
IUPAC Name[(1R,6S)-6-isocyanatocyclohex-2-en-1-yl]benzene
SMILESO=C=N[C@H]1CCC=C[C@@H]1c1ccccc1
InChIInChI=1S/C13H13NO/c15-10-14-13-9-5-4-8-12(13)11-6-2-1-3-7-11/h1-4,6-8,12-13H,5,9H2/t12-,13+/m1/s1
InChIKeyZMFIPFHAFQFALO-OLZOCXBDSA-N
XLogP2.82
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 52.82
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,6S)-6-isocyanatocyclohex-2-en-1-yl]benzene?
The IUPAC name of [(1R,6S)-6-isocyanatocyclohex-2-en-1-yl]benzene (CID 15190420) is [(1R,6S)-6-isocyanatocyclohex-2-en-1-yl]benzene.
What is the SMILES notation for [(1R,6S)-6-isocyanatocyclohex-2-en-1-yl]benzene?
The canonical SMILES for [(1R,6S)-6-isocyanatocyclohex-2-en-1-yl]benzene is O=C=N[C@H]1CCC=C[C@@H]1c1ccccc1.
What is the InChIKey of [(1R,6S)-6-isocyanatocyclohex-2-en-1-yl]benzene?
The InChIKey is ZMFIPFHAFQFALO-OLZOCXBDSA-N. The full InChI is InChI=1S/C13H13NO/c15-10-14-13-9-5-4-8-12(13)11-6-2-1-3-7-11/h1-4,6-8,12-13H,5,9H2/t12-,13+/m1/s1.
What are the key properties of [(1R,6S)-6-isocyanatocyclohex-2-en-1-yl]benzene?
[(1R,6S)-6-isocyanatocyclohex-2-en-1-yl]benzene has a molecular weight of 199.25 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6S)-6-isocyanatocyclohex-2-en-1-yl]benzene is sourced from PubChem (CID 15190420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).