[(1S)-1-cyclopenta-2,4-dien-1-ylethyl] 4-isocyanobenzoate

C15H13NO2 — CID 102379474

IUPAC[(1S)-1-cyclopenta-2,4-dien-1-ylethyl] 4-isocyanobenzoate
SMILES[C-]#[N+]c1ccc(C(=O)O[C@@H](C)C2C=CC=C2)cc1
InChIInChI=1S/C15H13NO2/c1-11(12-5-3-4-6-12)18-15(17)13-7-9-14(16-2)10-8-13/h3-12H,1H3/t11-/m0/s1
InChIKeyKGMVKGMNFJJSKK-NSHDSACASA-N
MW239.27 g/mol
LogP3.52
Rot. Bonds3

About [(1S)-1-cyclopenta-2,4-dien-1-ylethyl] 4-isocyanobenzoate

[(1S)-1-cyclopenta-2,4-dien-1-ylethyl] 4-isocyanobenzoate (PubChem CID 102379474) has the molecular formula C15H13NO2 and a molecular weight of 239.27 g/mol. Its IUPAC name is [(1S)-1-cyclopenta-2,4-dien-1-ylethyl] 4-isocyanobenzoate.

Molecular Properties

Compound Name[(1S)-1-cyclopenta-2,4-dien-1-ylethyl] 4-isocyanobenzoate
PubChem CID102379474
Molecular FormulaC15H13NO2
Molecular Weight239.27 g/mol
Exact Mass239.09
IUPAC Name[(1S)-1-cyclopenta-2,4-dien-1-ylethyl] 4-isocyanobenzoate
SMILES[C-]#[N+]c1ccc(C(=O)O[C@@H](C)C2C=CC=C2)cc1
InChIInChI=1S/C15H13NO2/c1-11(12-5-3-4-6-12)18-15(17)13-7-9-14(16-2)10-8-13/h3-12H,1H3/t11-/m0/s1
InChIKeyKGMVKGMNFJJSKK-NSHDSACASA-N
XLogP3.52
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-isocyanobenzoate
CID 91619162
2-methylpropyl 4-(113C)methylidyneazaniumylbenzoate
CID 101210960
bis[1-(oxiran-2-yl)ethyl] benzene-1,4-dicarboxylate
CID 142714032
magnesium;dipropan-2-yl benzene-1,4-dicarboxylate;hydride
CID 174514429
[tert-butyl(dimethyl)silyl] 4-isocyanobenzoate
CID 88538948
propan-2-yl 4-acetylbenzoate
CID 10878303
propan-2-yl 4-(4-propan-2-yloxycarbonylphenoxy)benzoate
CID 142863752
bis(propan-2-yl 4-hydroxybenzoate);zinc
CID 122130630
zinc propan-2-yl 4-hydroxybenzoate
CID 54602710
propan-2-yl 4-carbonochloridoylbenzoate
CID 91331513
propan-2-yl 4-ethylbenzoate
CID 583760
dipropan-2-yl 2-fluorobenzene-1,4-dicarboxylate
CID 141177939

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyclopenta-2,4-dien-1-ylethyl] 4-isocyanobenzoate?
The IUPAC name of [(1S)-1-cyclopenta-2,4-dien-1-ylethyl] 4-isocyanobenzoate (CID 102379474) is [(1S)-1-cyclopenta-2,4-dien-1-ylethyl] 4-isocyanobenzoate.
What is the SMILES notation for [(1S)-1-cyclopenta-2,4-dien-1-ylethyl] 4-isocyanobenzoate?
The canonical SMILES for [(1S)-1-cyclopenta-2,4-dien-1-ylethyl] 4-isocyanobenzoate is [C-]#[N+]c1ccc(C(=O)O[C@@H](C)C2C=CC=C2)cc1.
What is the InChIKey of [(1S)-1-cyclopenta-2,4-dien-1-ylethyl] 4-isocyanobenzoate?
The InChIKey is KGMVKGMNFJJSKK-NSHDSACASA-N. The full InChI is InChI=1S/C15H13NO2/c1-11(12-5-3-4-6-12)18-15(17)13-7-9-14(16-2)10-8-13/h3-12H,1H3/t11-/m0/s1.
What are the key properties of [(1S)-1-cyclopenta-2,4-dien-1-ylethyl] 4-isocyanobenzoate?
[(1S)-1-cyclopenta-2,4-dien-1-ylethyl] 4-isocyanobenzoate has a molecular weight of 239.27 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-cyclopenta-2,4-dien-1-ylethyl] 4-isocyanobenzoate is sourced from PubChem (CID 102379474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).