2-(4-oxo-3H-phthalazin-1-yl)-N-[(E)-pyridin-2-ylmethylideneamino]acetamide

C16H13N5O2 — CID 21213713

IUPAC2-(4-oxo-3H-phthalazin-1-yl)-N-[(E)-pyridin-2-ylmethylideneamino]acetamide
SMILESO=C(Cc1n[nH]c(=O)c2ccccc12)N/N=C/c1ccccn1
InChIInChI=1S/C16H13N5O2/c22-15(20-18-10-11-5-3-4-8-17-11)9-14-12-6-1-2-7-13(12)16(23)21-19-14/h1-8,10H,9H2,(H,20,22)(H,21,23)/b18-10+
InChIKeyZTEHUGDPECXUPV-VCHYOVAHSA-N
MW307.31 g/mol
LogP1.01
Rot. Bonds4

About 2-(4-oxo-3H-phthalazin-1-yl)-N-[(E)-pyridin-2-ylmethylideneamino]acetamide

2-(4-oxo-3H-phthalazin-1-yl)-N-[(E)-pyridin-2-ylmethylideneamino]acetamide (PubChem CID 21213713) has the molecular formula C16H13N5O2 and a molecular weight of 307.31 g/mol. Its IUPAC name is 2-(4-oxo-3H-phthalazin-1-yl)-N-[(E)-pyridin-2-ylmethylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-oxo-3H-phthalazin-1-yl)-N-[(E)-pyridin-2-ylmethylideneamino]acetamide
PubChem CID21213713
Molecular FormulaC16H13N5O2
Molecular Weight307.31 g/mol
Exact Mass307.11
IUPAC Name2-(4-oxo-3H-phthalazin-1-yl)-N-[(E)-pyridin-2-ylmethylideneamino]acetamide
SMILESO=C(Cc1n[nH]c(=O)c2ccccc12)N/N=C/c1ccccn1
InChIInChI=1S/C16H13N5O2/c22-15(20-18-10-11-5-3-4-8-17-11)9-14-12-6-1-2-7-13(12)16(23)21-19-14/h1-8,10H,9H2,(H,20,22)(H,21,23)/b18-10+
InChIKeyZTEHUGDPECXUPV-VCHYOVAHSA-N
XLogP1.01
TPSA100.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-(4-oxo-3H-phthalazin-1-yl)-N-[(E)-pyridin-2-ylmethylideneamino]acetamide?
The IUPAC name of 2-(4-oxo-3H-phthalazin-1-yl)-N-[(E)-pyridin-2-ylmethylideneamino]acetamide (CID 21213713) is 2-(4-oxo-3H-phthalazin-1-yl)-N-[(E)-pyridin-2-ylmethylideneamino]acetamide.
What is the SMILES notation for 2-(4-oxo-3H-phthalazin-1-yl)-N-[(E)-pyridin-2-ylmethylideneamino]acetamide?
The canonical SMILES for 2-(4-oxo-3H-phthalazin-1-yl)-N-[(E)-pyridin-2-ylmethylideneamino]acetamide is O=C(Cc1n[nH]c(=O)c2ccccc12)N/N=C/c1ccccn1.
What is the InChIKey of 2-(4-oxo-3H-phthalazin-1-yl)-N-[(E)-pyridin-2-ylmethylideneamino]acetamide?
The InChIKey is ZTEHUGDPECXUPV-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H13N5O2/c22-15(20-18-10-11-5-3-4-8-17-11)9-14-12-6-1-2-7-13(12)16(23)21-19-14/h1-8,10H,9H2,(H,20,22)(H,21,23)/b18-10+.
What are the key properties of 2-(4-oxo-3H-phthalazin-1-yl)-N-[(E)-pyridin-2-ylmethylideneamino]acetamide?
2-(4-oxo-3H-phthalazin-1-yl)-N-[(E)-pyridin-2-ylmethylideneamino]acetamide has a molecular weight of 307.31 g/mol, XLogP of 1.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-3H-phthalazin-1-yl)-N-[(E)-pyridin-2-ylmethylideneamino]acetamide is sourced from PubChem (CID 21213713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).