N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]pyridine-4-carboxamide

C12H12N4O — CID 6862523

IUPACN-[(E)-(1-methylpyrrol-2-yl)methylideneamino]pyridine-4-carboxamide
SMILESCn1cccc1/C=N/NC(=O)c1ccncc1
InChIInChI=1S/C12H12N4O/c1-16-8-2-3-11(16)9-14-15-12(17)10-4-6-13-7-5-10/h2-9H,1H3,(H,15,17)/b14-9+
InChIKeyLRRSXFFFFBRIJH-NTEUORMPSA-N
MW228.25 g/mol
LogP1.18
Rot. Bonds3

About N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]pyridine-4-carboxamide

N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]pyridine-4-carboxamide (PubChem CID 6862523) has the molecular formula C12H12N4O and a molecular weight of 228.25 g/mol. Its IUPAC name is N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-(1-methylpyrrol-2-yl)methylideneamino]pyridine-4-carboxamide
PubChem CID6862523
Molecular FormulaC12H12N4O
Molecular Weight228.25 g/mol
Exact Mass228.10
IUPAC NameN-[(E)-(1-methylpyrrol-2-yl)methylideneamino]pyridine-4-carboxamide
SMILESCn1cccc1/C=N/NC(=O)c1ccncc1
InChIInChI=1S/C12H12N4O/c1-16-8-2-3-11(16)9-14-15-12(17)10-4-6-13-7-5-10/h2-9H,1H3,(H,15,17)/b14-9+
InChIKeyLRRSXFFFFBRIJH-NTEUORMPSA-N
XLogP1.18
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', '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 N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]pyridine-4-carboxamide?
The IUPAC name of N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]pyridine-4-carboxamide (CID 6862523) is N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]pyridine-4-carboxamide.
What is the SMILES notation for N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]pyridine-4-carboxamide?
The canonical SMILES for N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]pyridine-4-carboxamide is Cn1cccc1/C=N/NC(=O)c1ccncc1.
What is the InChIKey of N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]pyridine-4-carboxamide?
The InChIKey is LRRSXFFFFBRIJH-NTEUORMPSA-N. The full InChI is InChI=1S/C12H12N4O/c1-16-8-2-3-11(16)9-14-15-12(17)10-4-6-13-7-5-10/h2-9H,1H3,(H,15,17)/b14-9+.
What are the key properties of N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]pyridine-4-carboxamide?
N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]pyridine-4-carboxamide has a molecular weight of 228.25 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]pyridine-4-carboxamide is sourced from PubChem (CID 6862523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).