1,4-diimino-7-pyridin-4-yliminoheptane-3,5-dione

C12H12N4O2 — CID 91298642

IUPAC1,4-diimino-7-pyridin-4-yliminoheptane-3,5-dione
SMILES[H]/N=C/CC(=O)/C(=N\[H])C(=O)C/C=N/c1ccncc1
InChIInChI=1S/C12H12N4O2/c13-5-1-10(17)12(14)11(18)4-8-16-9-2-6-15-7-3-9/h2-3,5-8,13-14H,1,4H2/b13-5+,14-12+,16-8+
InChIKeyJWEOJJPNMKNCTG-YOEMTRCXSA-N
MW244.25 g/mol
LogP1.37
Rot. Bonds7

About 1,4-diimino-7-pyridin-4-yliminoheptane-3,5-dione

1,4-diimino-7-pyridin-4-yliminoheptane-3,5-dione (PubChem CID 91298642) has the molecular formula C12H12N4O2 and a molecular weight of 244.25 g/mol. Its IUPAC name is 1,4-diimino-7-pyridin-4-yliminoheptane-3,5-dione.

Molecular Properties

Compound Name1,4-diimino-7-pyridin-4-yliminoheptane-3,5-dione
PubChem CID91298642
Molecular FormulaC12H12N4O2
Molecular Weight244.25 g/mol
Exact Mass244.10
IUPAC Name1,4-diimino-7-pyridin-4-yliminoheptane-3,5-dione
SMILES[H]/N=C/CC(=O)/C(=N\[H])C(=O)C/C=N/c1ccncc1
InChIInChI=1S/C12H12N4O2/c13-5-1-10(17)12(14)11(18)4-8-16-9-2-6-15-7-3-9/h2-3,5-8,13-14H,1,4H2/b13-5+,14-12+,16-8+
InChIKeyJWEOJJPNMKNCTG-YOEMTRCXSA-N
XLogP1.37
TPSA107.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-diimino-7-pyridin-4-yliminoheptane-3,5-dione?
The IUPAC name of 1,4-diimino-7-pyridin-4-yliminoheptane-3,5-dione (CID 91298642) is 1,4-diimino-7-pyridin-4-yliminoheptane-3,5-dione.
What is the SMILES notation for 1,4-diimino-7-pyridin-4-yliminoheptane-3,5-dione?
The canonical SMILES for 1,4-diimino-7-pyridin-4-yliminoheptane-3,5-dione is [H]/N=C/CC(=O)/C(=N\[H])C(=O)C/C=N/c1ccncc1.
What is the InChIKey of 1,4-diimino-7-pyridin-4-yliminoheptane-3,5-dione?
The InChIKey is JWEOJJPNMKNCTG-YOEMTRCXSA-N. The full InChI is InChI=1S/C12H12N4O2/c13-5-1-10(17)12(14)11(18)4-8-16-9-2-6-15-7-3-9/h2-3,5-8,13-14H,1,4H2/b13-5+,14-12+,16-8+.
What are the key properties of 1,4-diimino-7-pyridin-4-yliminoheptane-3,5-dione?
1,4-diimino-7-pyridin-4-yliminoheptane-3,5-dione has a molecular weight of 244.25 g/mol, XLogP of 1.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diimino-7-pyridin-4-yliminoheptane-3,5-dione is sourced from PubChem (CID 91298642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).