methyl N-[(1S,2S)-2-cyanocyclopropyl]-4-methylbenzenecarboximidate

C13H14N2O — CID 11622609

IUPACmethyl N-[(1S,2S)-2-cyanocyclopropyl]-4-methylbenzenecarboximidate
SMILESCO/C(=N\[C@H]1C[C@@H]1C#N)c1ccc(C)cc1
InChIInChI=1S/C13H14N2O/c1-9-3-5-10(6-4-9)13(16-2)15-12-7-11(12)8-14/h3-6,11-12H,7H2,1-2H3/b15-13-/t11-,12+/m1/s1
InChIKeyGTDTVDWSQQTORF-PNZORISLSA-N
MW214.27 g/mol
LogP2.30
Rot. Bonds2

About methyl N-[(1S,2S)-2-cyanocyclopropyl]-4-methylbenzenecarboximidate

methyl N-[(1S,2S)-2-cyanocyclopropyl]-4-methylbenzenecarboximidate (PubChem CID 11622609) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is methyl N-[(1S,2S)-2-cyanocyclopropyl]-4-methylbenzenecarboximidate.

Molecular Properties

Compound Namemethyl N-[(1S,2S)-2-cyanocyclopropyl]-4-methylbenzenecarboximidate
PubChem CID11622609
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Namemethyl N-[(1S,2S)-2-cyanocyclopropyl]-4-methylbenzenecarboximidate
SMILESCO/C(=N\[C@H]1C[C@@H]1C#N)c1ccc(C)cc1
InChIInChI=1S/C13H14N2O/c1-9-3-5-10(6-4-9)13(16-2)15-12-7-11(12)8-14/h3-6,11-12H,7H2,1-2H3/b15-13-/t11-,12+/m1/s1
InChIKeyGTDTVDWSQQTORF-PNZORISLSA-N
XLogP2.30
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl N-[(1S,2S)-2-cyanocyclopropyl]-4-methylbenzenecarboximidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S,2S)-2-cyanocyclopropyl]-4-methylbenzenecarboximidate?
The IUPAC name of methyl N-[(1S,2S)-2-cyanocyclopropyl]-4-methylbenzenecarboximidate (CID 11622609) is methyl N-[(1S,2S)-2-cyanocyclopropyl]-4-methylbenzenecarboximidate.
What is the SMILES notation for methyl N-[(1S,2S)-2-cyanocyclopropyl]-4-methylbenzenecarboximidate?
The canonical SMILES for methyl N-[(1S,2S)-2-cyanocyclopropyl]-4-methylbenzenecarboximidate is CO/C(=N\[C@H]1C[C@@H]1C#N)c1ccc(C)cc1.
What is the InChIKey of methyl N-[(1S,2S)-2-cyanocyclopropyl]-4-methylbenzenecarboximidate?
The InChIKey is GTDTVDWSQQTORF-PNZORISLSA-N. The full InChI is InChI=1S/C13H14N2O/c1-9-3-5-10(6-4-9)13(16-2)15-12-7-11(12)8-14/h3-6,11-12H,7H2,1-2H3/b15-13-/t11-,12+/m1/s1.
What are the key properties of methyl N-[(1S,2S)-2-cyanocyclopropyl]-4-methylbenzenecarboximidate?
methyl N-[(1S,2S)-2-cyanocyclopropyl]-4-methylbenzenecarboximidate has a molecular weight of 214.27 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S,2S)-2-cyanocyclopropyl]-4-methylbenzenecarboximidate is sourced from PubChem (CID 11622609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).