[(1R)-1-isocyanatoethyl]benzene

C9H9NO — CID 7018262

IUPAC[(1R)-1-isocyanatoethyl]benzene
SMILESC[C@@H](N=C=O)c1ccccc1
InChIInChI=1S/C9H9NO/c1-8(10-7-11)9-5-3-2-4-6-9/h2-6,8H,1H3/t8-/m1/s1
InChIKeyJJSCUXAFAJEQGB-MRVPVSSYSA-N
MW147.18 g/mol
LogP2.08
Rot. Bonds2

About [(1R)-1-isocyanatoethyl]benzene

[(1R)-1-isocyanatoethyl]benzene (PubChem CID 7018262) has the molecular formula C9H9NO and a molecular weight of 147.18 g/mol. Its IUPAC name is [(1R)-1-isocyanatoethyl]benzene.

Molecular Properties

Compound Name[(1R)-1-isocyanatoethyl]benzene
PubChem CID7018262
Molecular FormulaC9H9NO
Molecular Weight147.18 g/mol
Exact Mass147.07
IUPAC Name[(1R)-1-isocyanatoethyl]benzene
SMILESC[C@@H](N=C=O)c1ccccc1
InChIInChI=1S/C9H9NO/c1-8(10-7-11)9-5-3-2-4-6-9/h2-6,8H,1H3/t8-/m1/s1
InChIKeyJJSCUXAFAJEQGB-MRVPVSSYSA-N
XLogP2.08
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.18
LogP ≤ 52.08
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

CID 7408
CID 7408
CID 17719
CID 17719
CID 75818
CID 75818
CID 643189
CID 643189
CID 19262
CID 19262
CID 604152
CID 604152
CID 160602
CID 160602
CID 20559
CID 20559
CID 6993773
CID 6993773
CID 86536
CID 86536
CID 18054
CID 18054
CID 3035160
CID 3035160

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-isocyanatoethyl]benzene?
The IUPAC name of [(1R)-1-isocyanatoethyl]benzene (CID 7018262) is [(1R)-1-isocyanatoethyl]benzene.
What is the SMILES notation for [(1R)-1-isocyanatoethyl]benzene?
The canonical SMILES for [(1R)-1-isocyanatoethyl]benzene is C[C@@H](N=C=O)c1ccccc1.
What is the InChIKey of [(1R)-1-isocyanatoethyl]benzene?
The InChIKey is JJSCUXAFAJEQGB-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H9NO/c1-8(10-7-11)9-5-3-2-4-6-9/h2-6,8H,1H3/t8-/m1/s1.
What are the key properties of [(1R)-1-isocyanatoethyl]benzene?
[(1R)-1-isocyanatoethyl]benzene has a molecular weight of 147.18 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-isocyanatoethyl]benzene is sourced from PubChem (CID 7018262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).