[(1S)-1-isocyanoethyl]benzene

C9H9N — CID 10983286

IUPAC[(1S)-1-isocyanoethyl]benzene
SMILES[C-]#[N+][C@@H](C)c1ccccc1
InChIInChI=1S/C9H9N/c1-8(10-2)9-6-4-3-5-7-9/h3-8H,1H3/t8-/m0/s1
InChIKeyKCCAPMXVCPVFEH-QMMMGPOBSA-N
MW131.18 g/mol
LogP2.67
Rot. Bonds1

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

[(1S)-1-isocyanoethyl]benzene (PubChem CID 10983286) has the molecular formula C9H9N and a molecular weight of 131.18 g/mol. Its IUPAC name is [(1S)-1-isocyanoethyl]benzene.

Molecular Properties

Compound Name[(1S)-1-isocyanoethyl]benzene
PubChem CID10983286
Molecular FormulaC9H9N
Molecular Weight131.18 g/mol
Exact Mass131.07
IUPAC Name[(1S)-1-isocyanoethyl]benzene
SMILES[C-]#[N+][C@@H](C)c1ccccc1
InChIInChI=1S/C9H9N/c1-8(10-2)9-6-4-3-5-7-9/h3-8H,1H3/t8-/m0/s1
InChIKeyKCCAPMXVCPVFEH-QMMMGPOBSA-N
XLogP2.67
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.18
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-isocyanoethyl]benzene?
The IUPAC name of [(1S)-1-isocyanoethyl]benzene (CID 10983286) is [(1S)-1-isocyanoethyl]benzene.
What is the SMILES notation for [(1S)-1-isocyanoethyl]benzene?
The canonical SMILES for [(1S)-1-isocyanoethyl]benzene is [C-]#[N+][C@@H](C)c1ccccc1.
What is the InChIKey of [(1S)-1-isocyanoethyl]benzene?
The InChIKey is KCCAPMXVCPVFEH-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H9N/c1-8(10-2)9-6-4-3-5-7-9/h3-8H,1H3/t8-/m0/s1.
What are the key properties of [(1S)-1-isocyanoethyl]benzene?
[(1S)-1-isocyanoethyl]benzene has a molecular weight of 131.18 g/mol, XLogP of 2.67, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-isocyanoethyl]benzene is sourced from PubChem (CID 10983286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).