N-[(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide

C15H15Cl2N3O — CID 5346074

IUPACN-[(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
SMILESCC(=O)N/N=C/c1cc(C)n(-c2ccc(Cl)c(Cl)c2)c1C
InChIInChI=1S/C15H15Cl2N3O/c1-9-6-12(8-18-19-11(3)21)10(2)20(9)13-4-5-14(16)15(17)7-13/h4-8H,1-3H3,(H,19,21)/b18-8+
InChIKeyPQLFKNVXXSNJMV-QGMBQPNBSA-N
MW324.21 g/mol
LogP3.87
Rot. Bonds3

About N-[(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide

N-[(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (PubChem CID 5346074) has the molecular formula C15H15Cl2N3O and a molecular weight of 324.21 g/mol. Its IUPAC name is N-[(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.

Molecular Properties

Compound NameN-[(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
PubChem CID5346074
Molecular FormulaC15H15Cl2N3O
Molecular Weight324.21 g/mol
Exact Mass323.06
IUPAC NameN-[(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
SMILESCC(=O)N/N=C/c1cc(C)n(-c2ccc(Cl)c(Cl)c2)c1C
InChIInChI=1S/C15H15Cl2N3O/c1-9-6-12(8-18-19-11(3)21)10(2)20(9)13-4-5-14(16)15(17)7-13/h4-8H,1-3H3,(H,19,21)/b18-8+
InChIKeyPQLFKNVXXSNJMV-QGMBQPNBSA-N
XLogP3.87
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.21
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
The IUPAC name of N-[(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (CID 5346074) is N-[(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.
What is the SMILES notation for N-[(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
The canonical SMILES for N-[(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is CC(=O)N/N=C/c1cc(C)n(-c2ccc(Cl)c(Cl)c2)c1C.
What is the InChIKey of N-[(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
The InChIKey is PQLFKNVXXSNJMV-QGMBQPNBSA-N. The full InChI is InChI=1S/C15H15Cl2N3O/c1-9-6-12(8-18-19-11(3)21)10(2)20(9)13-4-5-14(16)15(17)7-13/h4-8H,1-3H3,(H,19,21)/b18-8+.
What are the key properties of N-[(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
N-[(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide has a molecular weight of 324.21 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is sourced from PubChem (CID 5346074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).