N-[(E)-[1-(3,4-dichloroanilino)-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide

C15H12Cl2N4O2 — CID 164614048

IUPACN-[(E)-[1-(3,4-dichloroanilino)-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide
SMILESC/C(=N\NC(=O)c1ccncc1)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H12Cl2N4O2/c1-9(20-21-15(23)10-4-6-18-7-5-10)14(22)19-11-2-3-12(16)13(17)8-11/h2-8H,1H3,(H,19,22)(H,21,23)/b20-9+
InChIKeyDANSAVLXVYPUIF-AWQFTUOYSA-N
MW351.19 g/mol
LogP3.13
Rot. Bonds4

About N-[(E)-[1-(3,4-dichloroanilino)-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide

N-[(E)-[1-(3,4-dichloroanilino)-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide (PubChem CID 164614048) has the molecular formula C15H12Cl2N4O2 and a molecular weight of 351.19 g/mol. Its IUPAC name is N-[(E)-[1-(3,4-dichloroanilino)-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-[1-(3,4-dichloroanilino)-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide
PubChem CID164614048
Molecular FormulaC15H12Cl2N4O2
Molecular Weight351.19 g/mol
Exact Mass350.03
IUPAC NameN-[(E)-[1-(3,4-dichloroanilino)-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide
SMILESC/C(=N\NC(=O)c1ccncc1)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H12Cl2N4O2/c1-9(20-21-15(23)10-4-6-18-7-5-10)14(22)19-11-2-3-12(16)13(17)8-11/h2-8H,1H3,(H,19,22)(H,21,23)/b20-9+
InChIKeyDANSAVLXVYPUIF-AWQFTUOYSA-N
XLogP3.13
TPSA83.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.19
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-[1-(3,4-dichloroanilino)-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide?
The IUPAC name of N-[(E)-[1-(3,4-dichloroanilino)-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide (CID 164614048) is N-[(E)-[1-(3,4-dichloroanilino)-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide.
What is the SMILES notation for N-[(E)-[1-(3,4-dichloroanilino)-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide?
The canonical SMILES for N-[(E)-[1-(3,4-dichloroanilino)-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide is C/C(=N\NC(=O)c1ccncc1)C(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[(E)-[1-(3,4-dichloroanilino)-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide?
The InChIKey is DANSAVLXVYPUIF-AWQFTUOYSA-N. The full InChI is InChI=1S/C15H12Cl2N4O2/c1-9(20-21-15(23)10-4-6-18-7-5-10)14(22)19-11-2-3-12(16)13(17)8-11/h2-8H,1H3,(H,19,22)(H,21,23)/b20-9+.
What are the key properties of N-[(E)-[1-(3,4-dichloroanilino)-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide?
N-[(E)-[1-(3,4-dichloroanilino)-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide has a molecular weight of 351.19 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-(3,4-dichloroanilino)-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide is sourced from PubChem (CID 164614048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).