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

C16H14Cl2N4O — CID 5346301

IUPAC2-cyano-N-[(E)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
SMILESCc1cc(/C=N/NC(=O)CC#N)c(C)n1-c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H14Cl2N4O/c1-10-5-12(9-20-21-16(23)3-4-19)11(2)22(10)15-7-13(17)6-14(18)8-15/h5-9H,3H2,1-2H3,(H,21,23)/b20-9+
InChIKeyBSGFYRCXTXZCEC-AWQFTUOYSA-N
MW349.22 g/mol
LogP3.76
Rot. Bonds4

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

2-cyano-N-[(E)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (PubChem CID 5346301) has the molecular formula C16H14Cl2N4O and a molecular weight of 349.22 g/mol. Its IUPAC name is 2-cyano-N-[(E)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-cyano-N-[(E)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
PubChem CID5346301
Molecular FormulaC16H14Cl2N4O
Molecular Weight349.22 g/mol
Exact Mass348.05
IUPAC Name2-cyano-N-[(E)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
SMILESCc1cc(/C=N/NC(=O)CC#N)c(C)n1-c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C16H14Cl2N4O/c1-10-5-12(9-20-21-16(23)3-4-19)11(2)22(10)15-7-13(17)6-14(18)8-15/h5-9H,3H2,1-2H3,(H,21,23)/b20-9+
InChIKeyBSGFYRCXTXZCEC-AWQFTUOYSA-N
XLogP3.76
TPSA70.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-cyano-N-[(E)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
The IUPAC name of 2-cyano-N-[(E)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (CID 5346301) is 2-cyano-N-[(E)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.
What is the SMILES notation for 2-cyano-N-[(E)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
The canonical SMILES for 2-cyano-N-[(E)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is Cc1cc(/C=N/NC(=O)CC#N)c(C)n1-c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-cyano-N-[(E)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
The InChIKey is BSGFYRCXTXZCEC-AWQFTUOYSA-N. The full InChI is InChI=1S/C16H14Cl2N4O/c1-10-5-12(9-20-21-16(23)3-4-19)11(2)22(10)15-7-13(17)6-14(18)8-15/h5-9H,3H2,1-2H3,(H,21,23)/b20-9+.
What are the key properties of 2-cyano-N-[(E)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
2-cyano-N-[(E)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide has a molecular weight of 349.22 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[(E)-[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is sourced from PubChem (CID 5346301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).