N-[2-(4-chlorophenyl)ethyl]-2-isocyanoacetamide

C11H11ClN2O — CID 108814908

IUPACN-[2-(4-chlorophenyl)ethyl]-2-isocyanoacetamide
SMILES[C-]#[N+]CC(=O)NCCc1ccc(Cl)cc1
InChIInChI=1S/C11H11ClN2O/c1-13-8-11(15)14-7-6-9-2-4-10(12)5-3-9/h2-5H,6-8H2,(H,14,15)
InChIKeyCPBAVKITRWRCND-UHFFFAOYSA-N
MW222.68 g/mol
LogP1.92
Rot. Bonds4

About N-[2-(4-chlorophenyl)ethyl]-2-isocyanoacetamide

N-[2-(4-chlorophenyl)ethyl]-2-isocyanoacetamide (PubChem CID 108814908) has the molecular formula C11H11ClN2O and a molecular weight of 222.68 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-2-isocyanoacetamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-2-isocyanoacetamide
PubChem CID108814908
Molecular FormulaC11H11ClN2O
Molecular Weight222.68 g/mol
Exact Mass222.06
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-2-isocyanoacetamide
SMILES[C-]#[N+]CC(=O)NCCc1ccc(Cl)cc1
InChIInChI=1S/C11H11ClN2O/c1-13-8-11(15)14-7-6-9-2-4-10(12)5-3-9/h2-5H,6-8H2,(H,14,15)
InChIKeyCPBAVKITRWRCND-UHFFFAOYSA-N
XLogP1.92
TPSA33.46 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.68
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-chlorophenyl)ethyl]-2-hydroxyacetamide
CID 16769436
2-(4-chlorophenyl)ethylcarbamic acid
CID 57014413
N-[2-(4-chlorophenyl)ethyl]butanamide
CID 60628099
N-[2-(2-chlorophenyl)ethyl]-2-isocyanoacetamide
CID 108814900
N-[2-(4-chlorophenyl)ethyl]-2-(4-fluorophenyl)acetamide
CID 26516329
N-[2-(4-chlorophenyl)ethyl]-N'-(3,5-dichlorophenyl)propanediamide
CID 108949870
3-(4-chloroanilino)-N-[2-(4-chlorophenyl)ethyl]propanamide
CID 109027936
N-[2-(4-chlorophenyl)ethyl]-2-formamidoacetamide
CID 3244484
N-[2-(3-fluorophenyl)ethyl]-2-isocyanoacetamide
CID 108814904
N-[2-(4-chlorophenyl)ethyl]-4-(methylamino)butanamide
CID 61259854
N-[2-(4-chlorophenyl)ethyl]-2-pyrrol-1-ylacetamide
CID 20880518
N-[2-(4-chlorophenyl)ethyl]-3-(ethylamino)propanamide
CID 62836136

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-isocyanoacetamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-isocyanoacetamide (CID 108814908) is N-[2-(4-chlorophenyl)ethyl]-2-isocyanoacetamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-2-isocyanoacetamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-2-isocyanoacetamide is [C-]#[N+]CC(=O)NCCc1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-2-isocyanoacetamide?
The InChIKey is CPBAVKITRWRCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O/c1-13-8-11(15)14-7-6-9-2-4-10(12)5-3-9/h2-5H,6-8H2,(H,14,15).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-2-isocyanoacetamide?
N-[2-(4-chlorophenyl)ethyl]-2-isocyanoacetamide has a molecular weight of 222.68 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-2-isocyanoacetamide is sourced from PubChem (CID 108814908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).