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

C15H13ClN4O2 — CID 164615594

IUPACN-[(E)-[1-(3-chloroanilino)-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide
SMILESC/C(=N\NC(=O)c1ccncc1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C15H13ClN4O2/c1-10(14(21)18-13-4-2-3-12(16)9-13)19-20-15(22)11-5-7-17-8-6-11/h2-9H,1H3,(H,18,21)(H,20,22)/b19-10+
InChIKeyKZXFUIJJOHXOIJ-VXLYETTFSA-N
MW316.75 g/mol
LogP2.48
Rot. Bonds4

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

N-[(E)-[1-(3-chloroanilino)-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide (PubChem CID 164615594) has the molecular formula C15H13ClN4O2 and a molecular weight of 316.75 g/mol. Its IUPAC name is N-[(E)-[1-(3-chloroanilino)-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-[1-(3-chloroanilino)-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide
PubChem CID164615594
Molecular FormulaC15H13ClN4O2
Molecular Weight316.75 g/mol
Exact Mass316.07
IUPAC NameN-[(E)-[1-(3-chloroanilino)-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide
SMILESC/C(=N\NC(=O)c1ccncc1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C15H13ClN4O2/c1-10(14(21)18-13-4-2-3-12(16)9-13)19-20-15(22)11-5-7-17-8-6-11/h2-9H,1H3,(H,18,21)(H,20,22)/b19-10+
InChIKeyKZXFUIJJOHXOIJ-VXLYETTFSA-N
XLogP2.48
TPSA83.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.75
LogP ≤ 52.48
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-chloroanilino)-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide?
The IUPAC name of N-[(E)-[1-(3-chloroanilino)-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide (CID 164615594) is N-[(E)-[1-(3-chloroanilino)-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide.
What is the SMILES notation for N-[(E)-[1-(3-chloroanilino)-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide?
The canonical SMILES for N-[(E)-[1-(3-chloroanilino)-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide is C/C(=N\NC(=O)c1ccncc1)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of N-[(E)-[1-(3-chloroanilino)-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide?
The InChIKey is KZXFUIJJOHXOIJ-VXLYETTFSA-N. The full InChI is InChI=1S/C15H13ClN4O2/c1-10(14(21)18-13-4-2-3-12(16)9-13)19-20-15(22)11-5-7-17-8-6-11/h2-9H,1H3,(H,18,21)(H,20,22)/b19-10+.
What are the key properties of N-[(E)-[1-(3-chloroanilino)-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide?
N-[(E)-[1-(3-chloroanilino)-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide has a molecular weight of 316.75 g/mol, XLogP of 2.48, 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-chloroanilino)-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide is sourced from PubChem (CID 164615594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).