N-[(E)-(4-chlorophenyl)methylideneamino]-2-cyanoacetamide

C10H8ClN3O — CID 6899042

IUPACN-[(E)-(4-chlorophenyl)methylideneamino]-2-cyanoacetamide
SMILESN#CCC(=O)N/N=C/c1ccc(Cl)cc1
InChIInChI=1S/C10H8ClN3O/c11-9-3-1-8(2-4-9)7-13-14-10(15)5-6-12/h1-4,7H,5H2,(H,14,15)/b13-7+
InChIKeyUQLGQJKFIOJSPN-NTUHNPAUSA-N
MW221.65 g/mol
LogP1.70
Rot. Bonds3

About N-[(E)-(4-chlorophenyl)methylideneamino]-2-cyanoacetamide

N-[(E)-(4-chlorophenyl)methylideneamino]-2-cyanoacetamide (PubChem CID 6899042) has the molecular formula C10H8ClN3O and a molecular weight of 221.65 g/mol. Its IUPAC name is N-[(E)-(4-chlorophenyl)methylideneamino]-2-cyanoacetamide.

Molecular Properties

Compound NameN-[(E)-(4-chlorophenyl)methylideneamino]-2-cyanoacetamide
PubChem CID6899042
Molecular FormulaC10H8ClN3O
Molecular Weight221.65 g/mol
Exact Mass221.04
IUPAC NameN-[(E)-(4-chlorophenyl)methylideneamino]-2-cyanoacetamide
SMILESN#CCC(=O)N/N=C/c1ccc(Cl)cc1
InChIInChI=1S/C10H8ClN3O/c11-9-3-1-8(2-4-9)7-13-14-10(15)5-6-12/h1-4,7H,5H2,(H,14,15)/b13-7+
InChIKeyUQLGQJKFIOJSPN-NTUHNPAUSA-N
XLogP1.70
TPSA65.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.65
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-chlorophenyl)methylideneamino]-2-cyanoacetamide?
The IUPAC name of N-[(E)-(4-chlorophenyl)methylideneamino]-2-cyanoacetamide (CID 6899042) is N-[(E)-(4-chlorophenyl)methylideneamino]-2-cyanoacetamide.
What is the SMILES notation for N-[(E)-(4-chlorophenyl)methylideneamino]-2-cyanoacetamide?
The canonical SMILES for N-[(E)-(4-chlorophenyl)methylideneamino]-2-cyanoacetamide is N#CCC(=O)N/N=C/c1ccc(Cl)cc1.
What is the InChIKey of N-[(E)-(4-chlorophenyl)methylideneamino]-2-cyanoacetamide?
The InChIKey is UQLGQJKFIOJSPN-NTUHNPAUSA-N. The full InChI is InChI=1S/C10H8ClN3O/c11-9-3-1-8(2-4-9)7-13-14-10(15)5-6-12/h1-4,7H,5H2,(H,14,15)/b13-7+.
What are the key properties of N-[(E)-(4-chlorophenyl)methylideneamino]-2-cyanoacetamide?
N-[(E)-(4-chlorophenyl)methylideneamino]-2-cyanoacetamide has a molecular weight of 221.65 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-chlorophenyl)methylideneamino]-2-cyanoacetamide is sourced from PubChem (CID 6899042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).