(5S)-2-[(4-chlorophenyl)methyl]-4,5-dihydro-1H-imidazol-3-ium-5-carboxylate

C11H11ClN2O2 — CID 25181272

IUPAC(5S)-2-[(4-chlorophenyl)methyl]-4,5-dihydro-1H-imidazol-3-ium-5-carboxylate
SMILESO=C([O-])[C@@H]1C[NH+]=C(Cc2ccc(Cl)cc2)N1
InChIInChI=1S/C11H11ClN2O2/c12-8-3-1-7(2-4-8)5-10-13-6-9(14-10)11(15)16/h1-4,9H,5-6H2,(H,13,14)(H,15,16)/t9-/m0/s1
InChIKeyMNNVFKPXDSVLGF-VIFPVBQESA-N
MW238.67 g/mol
LogP-1.92
Rot. Bonds3

About (5S)-2-[(4-chlorophenyl)methyl]-4,5-dihydro-1H-imidazol-3-ium-5-carboxylate

(5S)-2-[(4-chlorophenyl)methyl]-4,5-dihydro-1H-imidazol-3-ium-5-carboxylate (PubChem CID 25181272) has the molecular formula C11H11ClN2O2 and a molecular weight of 238.67 g/mol. Its IUPAC name is (5S)-2-[(4-chlorophenyl)methyl]-4,5-dihydro-1H-imidazol-3-ium-5-carboxylate.

Molecular Properties

Compound Name(5S)-2-[(4-chlorophenyl)methyl]-4,5-dihydro-1H-imidazol-3-ium-5-carboxylate
PubChem CID25181272
Molecular FormulaC11H11ClN2O2
Molecular Weight238.67 g/mol
Exact Mass238.05
IUPAC Name(5S)-2-[(4-chlorophenyl)methyl]-4,5-dihydro-1H-imidazol-3-ium-5-carboxylate
SMILESO=C([O-])[C@@H]1C[NH+]=C(Cc2ccc(Cl)cc2)N1
InChIInChI=1S/C11H11ClN2O2/c12-8-3-1-7(2-4-8)5-10-13-6-9(14-10)11(15)16/h1-4,9H,5-6H2,(H,13,14)(H,15,16)/t9-/m0/s1
InChIKeyMNNVFKPXDSVLGF-VIFPVBQESA-N
XLogP-1.92
TPSA66.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.67
LogP ≤ 5-1.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-[(4-chlorophenyl)methyl]-4,5-dihydro-1H-imidazol-3-ium-5-carboxylate?
The IUPAC name of (5S)-2-[(4-chlorophenyl)methyl]-4,5-dihydro-1H-imidazol-3-ium-5-carboxylate (CID 25181272) is (5S)-2-[(4-chlorophenyl)methyl]-4,5-dihydro-1H-imidazol-3-ium-5-carboxylate.
What is the SMILES notation for (5S)-2-[(4-chlorophenyl)methyl]-4,5-dihydro-1H-imidazol-3-ium-5-carboxylate?
The canonical SMILES for (5S)-2-[(4-chlorophenyl)methyl]-4,5-dihydro-1H-imidazol-3-ium-5-carboxylate is O=C([O-])[C@@H]1C[NH+]=C(Cc2ccc(Cl)cc2)N1.
What is the InChIKey of (5S)-2-[(4-chlorophenyl)methyl]-4,5-dihydro-1H-imidazol-3-ium-5-carboxylate?
The InChIKey is MNNVFKPXDSVLGF-VIFPVBQESA-N. The full InChI is InChI=1S/C11H11ClN2O2/c12-8-3-1-7(2-4-8)5-10-13-6-9(14-10)11(15)16/h1-4,9H,5-6H2,(H,13,14)(H,15,16)/t9-/m0/s1.
What are the key properties of (5S)-2-[(4-chlorophenyl)methyl]-4,5-dihydro-1H-imidazol-3-ium-5-carboxylate?
(5S)-2-[(4-chlorophenyl)methyl]-4,5-dihydro-1H-imidazol-3-ium-5-carboxylate has a molecular weight of 238.67 g/mol, XLogP of -1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[(4-chlorophenyl)methyl]-4,5-dihydro-1H-imidazol-3-ium-5-carboxylate is sourced from PubChem (CID 25181272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).