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

C12H12Cl2N2O — CID 11637596

IUPACmethyl 2-chloro-N-(1-chloro-3-cyanopropan-2-yl)benzenecarboximidate
SMILESCO/C(=N\C(CCl)CC#N)c1ccccc1Cl
InChIInChI=1S/C12H12Cl2N2O/c1-17-12(16-9(8-13)6-7-15)10-4-2-3-5-11(10)14/h2-5,9H,6,8H2,1H3/b16-12-
InChIKeyHKBLVEYHDAIUNL-VBKFSLOCSA-N
MW271.15 g/mol
LogP3.25
Rot. Bonds4

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

methyl 2-chloro-N-(1-chloro-3-cyanopropan-2-yl)benzenecarboximidate (PubChem CID 11637596) has the molecular formula C12H12Cl2N2O and a molecular weight of 271.15 g/mol. Its IUPAC name is methyl 2-chloro-N-(1-chloro-3-cyanopropan-2-yl)benzenecarboximidate.

Molecular Properties

Compound Namemethyl 2-chloro-N-(1-chloro-3-cyanopropan-2-yl)benzenecarboximidate
PubChem CID11637596
Molecular FormulaC12H12Cl2N2O
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Namemethyl 2-chloro-N-(1-chloro-3-cyanopropan-2-yl)benzenecarboximidate
SMILESCO/C(=N\C(CCl)CC#N)c1ccccc1Cl
InChIInChI=1S/C12H12Cl2N2O/c1-17-12(16-9(8-13)6-7-15)10-4-2-3-5-11(10)14/h2-5,9H,6,8H2,1H3/b16-12-
InChIKeyHKBLVEYHDAIUNL-VBKFSLOCSA-N
XLogP3.25
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 53.25
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 2-chloro-N-(1-chloro-3-cyanopropan-2-yl)benzenecarboximidate?
The IUPAC name of methyl 2-chloro-N-(1-chloro-3-cyanopropan-2-yl)benzenecarboximidate (CID 11637596) is methyl 2-chloro-N-(1-chloro-3-cyanopropan-2-yl)benzenecarboximidate.
What is the SMILES notation for methyl 2-chloro-N-(1-chloro-3-cyanopropan-2-yl)benzenecarboximidate?
The canonical SMILES for methyl 2-chloro-N-(1-chloro-3-cyanopropan-2-yl)benzenecarboximidate is CO/C(=N\C(CCl)CC#N)c1ccccc1Cl.
What is the InChIKey of methyl 2-chloro-N-(1-chloro-3-cyanopropan-2-yl)benzenecarboximidate?
The InChIKey is HKBLVEYHDAIUNL-VBKFSLOCSA-N. The full InChI is InChI=1S/C12H12Cl2N2O/c1-17-12(16-9(8-13)6-7-15)10-4-2-3-5-11(10)14/h2-5,9H,6,8H2,1H3/b16-12-.
What are the key properties of methyl 2-chloro-N-(1-chloro-3-cyanopropan-2-yl)benzenecarboximidate?
methyl 2-chloro-N-(1-chloro-3-cyanopropan-2-yl)benzenecarboximidate has a molecular weight of 271.15 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-N-(1-chloro-3-cyanopropan-2-yl)benzenecarboximidate is sourced from PubChem (CID 11637596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).