4-amino-N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3,5,6-trichloropyridine-2-carboxamide

C15H10BrCl3N4O — CID 42995579

IUPAC4-amino-N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3,5,6-trichloropyridine-2-carboxamide
SMILESNc1c(Cl)c(Cl)nc(C(=O)N/N=C/C(Br)=C/c2ccccc2)c1Cl
InChIInChI=1S/C15H10BrCl3N4O/c16-9(6-8-4-2-1-3-5-8)7-21-23-15(24)13-10(17)12(20)11(18)14(19)22-13/h1-7H,(H2,20,22)(H,23,24)/b9-6-,21-7+
InChIKeyJOZRDNIYURLUBI-OMVDTVFKSA-N
MW448.54 g/mol
LogP4.78
Rot. Bonds4

About 4-amino-N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3,5,6-trichloropyridine-2-carboxamide

4-amino-N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3,5,6-trichloropyridine-2-carboxamide (PubChem CID 42995579) has the molecular formula C15H10BrCl3N4O and a molecular weight of 448.54 g/mol. Its IUPAC name is 4-amino-N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3,5,6-trichloropyridine-2-carboxamide.

Molecular Properties

Compound Name4-amino-N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3,5,6-trichloropyridine-2-carboxamide
PubChem CID42995579
Molecular FormulaC15H10BrCl3N4O
Molecular Weight448.54 g/mol
Exact Mass445.91
IUPAC Name4-amino-N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3,5,6-trichloropyridine-2-carboxamide
SMILESNc1c(Cl)c(Cl)nc(C(=O)N/N=C/C(Br)=C/c2ccccc2)c1Cl
InChIInChI=1S/C15H10BrCl3N4O/c16-9(6-8-4-2-1-3-5-8)7-21-23-15(24)13-10(17)12(20)11(18)14(19)22-13/h1-7H,(H2,20,22)(H,23,24)/b9-6-,21-7+
InChIKeyJOZRDNIYURLUBI-OMVDTVFKSA-N
XLogP4.78
TPSA80.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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 4-amino-N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3,5,6-trichloropyridine-2-carboxamide?
The IUPAC name of 4-amino-N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3,5,6-trichloropyridine-2-carboxamide (CID 42995579) is 4-amino-N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3,5,6-trichloropyridine-2-carboxamide.
What is the SMILES notation for 4-amino-N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3,5,6-trichloropyridine-2-carboxamide?
The canonical SMILES for 4-amino-N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3,5,6-trichloropyridine-2-carboxamide is Nc1c(Cl)c(Cl)nc(C(=O)N/N=C/C(Br)=C/c2ccccc2)c1Cl.
What is the InChIKey of 4-amino-N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3,5,6-trichloropyridine-2-carboxamide?
The InChIKey is JOZRDNIYURLUBI-OMVDTVFKSA-N. The full InChI is InChI=1S/C15H10BrCl3N4O/c16-9(6-8-4-2-1-3-5-8)7-21-23-15(24)13-10(17)12(20)11(18)14(19)22-13/h1-7H,(H2,20,22)(H,23,24)/b9-6-,21-7+.
What are the key properties of 4-amino-N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3,5,6-trichloropyridine-2-carboxamide?
4-amino-N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3,5,6-trichloropyridine-2-carboxamide has a molecular weight of 448.54 g/mol, XLogP of 4.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3,5,6-trichloropyridine-2-carboxamide is sourced from PubChem (CID 42995579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).