methyl 2-chloro-N-[(1S,2S)-2-cyanocyclopropyl]benzenecarboximidate

C12H11ClN2O — CID 11601107

IUPACmethyl 2-chloro-N-[(1S,2S)-2-cyanocyclopropyl]benzenecarboximidate
SMILESCO/C(=N\[C@H]1C[C@@H]1C#N)c1ccccc1Cl
InChIInChI=1S/C12H11ClN2O/c1-16-12(15-11-6-8(11)7-14)9-4-2-3-5-10(9)13/h2-5,8,11H,6H2,1H3/b15-12-/t8-,11+/m1/s1
InChIKeyQCAQTIAUMGCBMJ-FBJIBIMTSA-N
MW234.69 g/mol
LogP2.65
Rot. Bonds2

About methyl 2-chloro-N-[(1S,2S)-2-cyanocyclopropyl]benzenecarboximidate

methyl 2-chloro-N-[(1S,2S)-2-cyanocyclopropyl]benzenecarboximidate (PubChem CID 11601107) has the molecular formula C12H11ClN2O and a molecular weight of 234.69 g/mol. Its IUPAC name is methyl 2-chloro-N-[(1S,2S)-2-cyanocyclopropyl]benzenecarboximidate.

Molecular Properties

Compound Namemethyl 2-chloro-N-[(1S,2S)-2-cyanocyclopropyl]benzenecarboximidate
PubChem CID11601107
Molecular FormulaC12H11ClN2O
Molecular Weight234.69 g/mol
Exact Mass234.06
IUPAC Namemethyl 2-chloro-N-[(1S,2S)-2-cyanocyclopropyl]benzenecarboximidate
SMILESCO/C(=N\[C@H]1C[C@@H]1C#N)c1ccccc1Cl
InChIInChI=1S/C12H11ClN2O/c1-16-12(15-11-6-8(11)7-14)9-4-2-3-5-10(9)13/h2-5,8,11H,6H2,1H3/b15-12-/t8-,11+/m1/s1
InChIKeyQCAQTIAUMGCBMJ-FBJIBIMTSA-N
XLogP2.65
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.69
LogP ≤ 52.65
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-N-[(1S,2S)-2-cyanocyclopropyl]benzenecarboximidate?
The IUPAC name of methyl 2-chloro-N-[(1S,2S)-2-cyanocyclopropyl]benzenecarboximidate (CID 11601107) is methyl 2-chloro-N-[(1S,2S)-2-cyanocyclopropyl]benzenecarboximidate.
What is the SMILES notation for methyl 2-chloro-N-[(1S,2S)-2-cyanocyclopropyl]benzenecarboximidate?
The canonical SMILES for methyl 2-chloro-N-[(1S,2S)-2-cyanocyclopropyl]benzenecarboximidate is CO/C(=N\[C@H]1C[C@@H]1C#N)c1ccccc1Cl.
What is the InChIKey of methyl 2-chloro-N-[(1S,2S)-2-cyanocyclopropyl]benzenecarboximidate?
The InChIKey is QCAQTIAUMGCBMJ-FBJIBIMTSA-N. The full InChI is InChI=1S/C12H11ClN2O/c1-16-12(15-11-6-8(11)7-14)9-4-2-3-5-10(9)13/h2-5,8,11H,6H2,1H3/b15-12-/t8-,11+/m1/s1.
What are the key properties of methyl 2-chloro-N-[(1S,2S)-2-cyanocyclopropyl]benzenecarboximidate?
methyl 2-chloro-N-[(1S,2S)-2-cyanocyclopropyl]benzenecarboximidate has a molecular weight of 234.69 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-N-[(1S,2S)-2-cyanocyclopropyl]benzenecarboximidate is sourced from PubChem (CID 11601107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).