[(1S)-1-isocyanatoethyl]benzene

C9H9NO — CID 2724173

IUPAC[(1S)-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-/m0/s1
InChIKeyJJSCUXAFAJEQGB-QMMMGPOBSA-N
MW147.18 g/mol
LogP2.08
Rot. Bonds2

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

[(1S)-1-isocyanatoethyl]benzene (PubChem CID 2724173) has the molecular formula C9H9NO and a molecular weight of 147.18 g/mol. Its IUPAC name is [(1S)-1-isocyanatoethyl]benzene.

Molecular Properties

Compound Name[(1S)-1-isocyanatoethyl]benzene
PubChem CID2724173
Molecular FormulaC9H9NO
Molecular Weight147.18 g/mol
Exact Mass147.07
IUPAC Name[(1S)-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-/m0/s1
InChIKeyJJSCUXAFAJEQGB-QMMMGPOBSA-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

1-bromo-4-(1-isocyanatoethyl)benzene
CID 610983
(2-isocyanato-1-phenylpropyl)benzene
CID 91369259
1-isocyanato-4-(1-isocyanatoethyl)benzene
CID 22025760
1-tert-butyl-4-(1-isocyanatoethyl)benzene
CID 83532175
[isocyanato(2-methylpropoxy)methyl]benzene
CID 87956015
1-[(1S)-1-isocyanatoethyl]-4-(trifluoromethyl)benzene
CID 154659580
1-fluoro-2-(1-isocyanatoethyl)benzene
CID 63109861
2-(1-isocyanatoethyl)-1-methylpyrrole
CID 83528862
(2S)-2-isocyanato-2-phenylacetic acid
CID 87542964
(2R)-2-isocyanato-2-phenylacetonitrile
CID 124604601
2,5-bis(1-isocyanatoethyl)thiophene
CID 174793834
1-fluoro-4-(1-isocyanatoethyl)benzene;1-isocyanato-2-methylpropane
CID 174969659

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-isocyanatoethyl]benzene?
The IUPAC name of [(1S)-1-isocyanatoethyl]benzene (CID 2724173) is [(1S)-1-isocyanatoethyl]benzene.
What is the SMILES notation for [(1S)-1-isocyanatoethyl]benzene?
The canonical SMILES for [(1S)-1-isocyanatoethyl]benzene is C[C@H](N=C=O)c1ccccc1.
What is the InChIKey of [(1S)-1-isocyanatoethyl]benzene?
The InChIKey is JJSCUXAFAJEQGB-QMMMGPOBSA-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-/m0/s1.
What are the key properties of [(1S)-1-isocyanatoethyl]benzene?
[(1S)-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 [(1S)-1-isocyanatoethyl]benzene is sourced from PubChem (CID 2724173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).