N-[N-(4-chlorophenyl)-C-ethylcarbonimidoyl]-N-methylcarbamoyl chloride

C11H12Cl2N2O — CID 54331988

IUPACN-[N-(4-chlorophenyl)-C-ethylcarbonimidoyl]-N-methylcarbamoyl chloride
SMILESCC/C(=N\c1ccc(Cl)cc1)N(C)C(=O)Cl
InChIInChI=1S/C11H12Cl2N2O/c1-3-10(15(2)11(13)16)14-9-6-4-8(12)5-7-9/h4-7H,3H2,1-2H3/b14-10+
InChIKeySYZHQVMXYJSJMV-GXDHUFHOSA-N
MW259.14 g/mol
LogP4.07
Rot. Bonds2

About N-[N-(4-chlorophenyl)-C-ethylcarbonimidoyl]-N-methylcarbamoyl chloride

N-[N-(4-chlorophenyl)-C-ethylcarbonimidoyl]-N-methylcarbamoyl chloride (PubChem CID 54331988) has the molecular formula C11H12Cl2N2O and a molecular weight of 259.14 g/mol. Its IUPAC name is N-[N-(4-chlorophenyl)-C-ethylcarbonimidoyl]-N-methylcarbamoyl chloride.

Molecular Properties

Compound NameN-[N-(4-chlorophenyl)-C-ethylcarbonimidoyl]-N-methylcarbamoyl chloride
PubChem CID54331988
Molecular FormulaC11H12Cl2N2O
Molecular Weight259.14 g/mol
Exact Mass258.03
IUPAC NameN-[N-(4-chlorophenyl)-C-ethylcarbonimidoyl]-N-methylcarbamoyl chloride
SMILESCC/C(=N\c1ccc(Cl)cc1)N(C)C(=O)Cl
InChIInChI=1S/C11H12Cl2N2O/c1-3-10(15(2)11(13)16)14-9-6-4-8(12)5-7-9/h4-7H,3H2,1-2H3/b14-10+
InChIKeySYZHQVMXYJSJMV-GXDHUFHOSA-N
XLogP4.07
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.14
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[N-(4-chlorophenyl)-C-ethylcarbonimidoyl]-N-methylcarbamoyl chloride?
The IUPAC name of N-[N-(4-chlorophenyl)-C-ethylcarbonimidoyl]-N-methylcarbamoyl chloride (CID 54331988) is N-[N-(4-chlorophenyl)-C-ethylcarbonimidoyl]-N-methylcarbamoyl chloride.
What is the SMILES notation for N-[N-(4-chlorophenyl)-C-ethylcarbonimidoyl]-N-methylcarbamoyl chloride?
The canonical SMILES for N-[N-(4-chlorophenyl)-C-ethylcarbonimidoyl]-N-methylcarbamoyl chloride is CC/C(=N\c1ccc(Cl)cc1)N(C)C(=O)Cl.
What is the InChIKey of N-[N-(4-chlorophenyl)-C-ethylcarbonimidoyl]-N-methylcarbamoyl chloride?
The InChIKey is SYZHQVMXYJSJMV-GXDHUFHOSA-N. The full InChI is InChI=1S/C11H12Cl2N2O/c1-3-10(15(2)11(13)16)14-9-6-4-8(12)5-7-9/h4-7H,3H2,1-2H3/b14-10+.
What are the key properties of N-[N-(4-chlorophenyl)-C-ethylcarbonimidoyl]-N-methylcarbamoyl chloride?
N-[N-(4-chlorophenyl)-C-ethylcarbonimidoyl]-N-methylcarbamoyl chloride has a molecular weight of 259.14 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(4-chlorophenyl)-C-ethylcarbonimidoyl]-N-methylcarbamoyl chloride is sourced from PubChem (CID 54331988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).