methyl N-(1-chloro-3-cyanopropan-2-yl)benzenecarboximidate

C12H13ClN2O — CID 11536011

IUPACmethyl N-(1-chloro-3-cyanopropan-2-yl)benzenecarboximidate
SMILESCO/C(=N\C(CCl)CC#N)c1ccccc1
InChIInChI=1S/C12H13ClN2O/c1-16-12(10-5-3-2-4-6-10)15-11(9-13)7-8-14/h2-6,11H,7,9H2,1H3/b15-12-
InChIKeyPFYRUNUYODMVAP-QINSGFPZSA-N
MW236.70 g/mol
LogP2.60
Rot. Bonds4

About methyl N-(1-chloro-3-cyanopropan-2-yl)benzenecarboximidate

methyl N-(1-chloro-3-cyanopropan-2-yl)benzenecarboximidate (PubChem CID 11536011) has the molecular formula C12H13ClN2O and a molecular weight of 236.70 g/mol. Its IUPAC name is methyl N-(1-chloro-3-cyanopropan-2-yl)benzenecarboximidate.

Molecular Properties

Compound Namemethyl N-(1-chloro-3-cyanopropan-2-yl)benzenecarboximidate
PubChem CID11536011
Molecular FormulaC12H13ClN2O
Molecular Weight236.70 g/mol
Exact Mass236.07
IUPAC Namemethyl N-(1-chloro-3-cyanopropan-2-yl)benzenecarboximidate
SMILESCO/C(=N\C(CCl)CC#N)c1ccccc1
InChIInChI=1S/C12H13ClN2O/c1-16-12(10-5-3-2-4-6-10)15-11(9-13)7-8-14/h2-6,11H,7,9H2,1H3/b15-12-
InChIKeyPFYRUNUYODMVAP-QINSGFPZSA-N
XLogP2.60
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 N-(1-chloro-3-cyanopropan-2-yl)benzenecarboximidate?
The IUPAC name of methyl N-(1-chloro-3-cyanopropan-2-yl)benzenecarboximidate (CID 11536011) is methyl N-(1-chloro-3-cyanopropan-2-yl)benzenecarboximidate.
What is the SMILES notation for methyl N-(1-chloro-3-cyanopropan-2-yl)benzenecarboximidate?
The canonical SMILES for methyl N-(1-chloro-3-cyanopropan-2-yl)benzenecarboximidate is CO/C(=N\C(CCl)CC#N)c1ccccc1.
What is the InChIKey of methyl N-(1-chloro-3-cyanopropan-2-yl)benzenecarboximidate?
The InChIKey is PFYRUNUYODMVAP-QINSGFPZSA-N. The full InChI is InChI=1S/C12H13ClN2O/c1-16-12(10-5-3-2-4-6-10)15-11(9-13)7-8-14/h2-6,11H,7,9H2,1H3/b15-12-.
What are the key properties of methyl N-(1-chloro-3-cyanopropan-2-yl)benzenecarboximidate?
methyl N-(1-chloro-3-cyanopropan-2-yl)benzenecarboximidate has a molecular weight of 236.70 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(1-chloro-3-cyanopropan-2-yl)benzenecarboximidate is sourced from PubChem (CID 11536011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).