2-chloro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]pyridine-4-carboxamide

C11H9ClN4O — CID 137174948

IUPAC2-chloro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]pyridine-4-carboxamide
SMILESO=C(N/N=C/c1ccc[nH]1)c1ccnc(Cl)c1
InChIInChI=1S/C11H9ClN4O/c12-10-6-8(3-5-14-10)11(17)16-15-7-9-2-1-4-13-9/h1-7,13H,(H,16,17)/b15-7+
InChIKeyABLVNGXZNPFHSG-VIZOYTHASA-N
MW248.67 g/mol
LogP1.83
Rot. Bonds3

About 2-chloro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]pyridine-4-carboxamide

2-chloro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]pyridine-4-carboxamide (PubChem CID 137174948) has the molecular formula C11H9ClN4O and a molecular weight of 248.67 g/mol. Its IUPAC name is 2-chloro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]pyridine-4-carboxamide
PubChem CID137174948
Molecular FormulaC11H9ClN4O
Molecular Weight248.67 g/mol
Exact Mass248.05
IUPAC Name2-chloro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]pyridine-4-carboxamide
SMILESO=C(N/N=C/c1ccc[nH]1)c1ccnc(Cl)c1
InChIInChI=1S/C11H9ClN4O/c12-10-6-8(3-5-14-10)11(17)16-15-7-9-2-1-4-13-9/h1-7,13H,(H,16,17)/b15-7+
InChIKeyABLVNGXZNPFHSG-VIZOYTHASA-N
XLogP1.83
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.67
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-chloro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]pyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]pyridine-4-carboxamide (CID 137174948) is 2-chloro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]pyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]pyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]pyridine-4-carboxamide is O=C(N/N=C/c1ccc[nH]1)c1ccnc(Cl)c1.
What is the InChIKey of 2-chloro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]pyridine-4-carboxamide?
The InChIKey is ABLVNGXZNPFHSG-VIZOYTHASA-N. The full InChI is InChI=1S/C11H9ClN4O/c12-10-6-8(3-5-14-10)11(17)16-15-7-9-2-1-4-13-9/h1-7,13H,(H,16,17)/b15-7+.
What are the key properties of 2-chloro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]pyridine-4-carboxamide?
2-chloro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]pyridine-4-carboxamide has a molecular weight of 248.67 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]pyridine-4-carboxamide is sourced from PubChem (CID 137174948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).