benzoic acid;(E)-1-pyridin-4-yl-N-[(E)-pyridin-4-ylmethylideneamino]methanimine

C26H22N4O4 — CID 139079685

IUPACbenzoic acid;(E)-1-pyridin-4-yl-N-[(E)-pyridin-4-ylmethylideneamino]methanimine
SMILESC(=N/N=C/c1ccncc1)\c1ccncc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C12H10N4.2C7H6O2/c1-5-13-6-2-11(1)9-15-16-10-12-3-7-14-8-4-12;2*8-7(9)6-4-2-1-3-5-6/h1-10H;2*1-5H,(H,8,9)/b15-9+,16-10+;;
InChIKeyGVKPIOQAVVDAMK-GRGFVBHMSA-N
MW454.49 g/mol
LogP4.70
Rot. Bonds5

About benzoic acid;(E)-1-pyridin-4-yl-N-[(E)-pyridin-4-ylmethylideneamino]methanimine

benzoic acid;(E)-1-pyridin-4-yl-N-[(E)-pyridin-4-ylmethylideneamino]methanimine (PubChem CID 139079685) has the molecular formula C26H22N4O4 and a molecular weight of 454.49 g/mol. Its IUPAC name is benzoic acid;(E)-1-pyridin-4-yl-N-[(E)-pyridin-4-ylmethylideneamino]methanimine.

Molecular Properties

Compound Namebenzoic acid;(E)-1-pyridin-4-yl-N-[(E)-pyridin-4-ylmethylideneamino]methanimine
PubChem CID139079685
Molecular FormulaC26H22N4O4
Molecular Weight454.49 g/mol
Exact Mass454.16
IUPAC Namebenzoic acid;(E)-1-pyridin-4-yl-N-[(E)-pyridin-4-ylmethylideneamino]methanimine
SMILESC(=N/N=C/c1ccncc1)\c1ccncc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/C12H10N4.2C7H6O2/c1-5-13-6-2-11(1)9-15-16-10-12-3-7-14-8-4-12;2*8-7(9)6-4-2-1-3-5-6/h1-10H;2*1-5H,(H,8,9)/b15-9+,16-10+;;
InChIKeyGVKPIOQAVVDAMK-GRGFVBHMSA-N
XLogP4.70
TPSA125.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

2-(Pyridin-4-yl)quinoline-4-carboxylic acid
CID 26587
2-(Pyridin-3-yl)benzoic acid
CID 2760505
3-(Pyridin-3-yl)benzoic acid
CID 2795575
4-Pyridin-3-yl-benzoic acid
CID 1515244
4-(2-Pyridyl)Benzoic Acid
CID 821692
3-(Pyridin-4-yl)benzoic acid
CID 2795562
2-(Pyridin-4-yl)benzoic acid
CID 12130775
3,5-Di(Pyridin-4-Yl)benzoic Acid
CID 46316420
4-(5-Ethylpyridin-2-yl)benzoic acid
CID 647467
4-(5-Propylpyridin-2-yl)benzoic acid
CID 766037
4-(5-Pentylpyridin-2-yl)benzoic acid
CID 2053671
5-(Pyridin-4-yl)-1-naphthoic Acid
CID 22118910

Frequently Asked Questions

What is the IUPAC name of benzoic acid;(E)-1-pyridin-4-yl-N-[(E)-pyridin-4-ylmethylideneamino]methanimine?
The IUPAC name of benzoic acid;(E)-1-pyridin-4-yl-N-[(E)-pyridin-4-ylmethylideneamino]methanimine (CID 139079685) is benzoic acid;(E)-1-pyridin-4-yl-N-[(E)-pyridin-4-ylmethylideneamino]methanimine.
What is the SMILES notation for benzoic acid;(E)-1-pyridin-4-yl-N-[(E)-pyridin-4-ylmethylideneamino]methanimine?
The canonical SMILES for benzoic acid;(E)-1-pyridin-4-yl-N-[(E)-pyridin-4-ylmethylideneamino]methanimine is C(=N/N=C/c1ccncc1)\c1ccncc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;(E)-1-pyridin-4-yl-N-[(E)-pyridin-4-ylmethylideneamino]methanimine?
The InChIKey is GVKPIOQAVVDAMK-GRGFVBHMSA-N. The full InChI is InChI=1S/C12H10N4.2C7H6O2/c1-5-13-6-2-11(1)9-15-16-10-12-3-7-14-8-4-12;2*8-7(9)6-4-2-1-3-5-6/h1-10H;2*1-5H,(H,8,9)/b15-9+,16-10+;;.
What are the key properties of benzoic acid;(E)-1-pyridin-4-yl-N-[(E)-pyridin-4-ylmethylideneamino]methanimine?
benzoic acid;(E)-1-pyridin-4-yl-N-[(E)-pyridin-4-ylmethylideneamino]methanimine has a molecular weight of 454.49 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;(E)-1-pyridin-4-yl-N-[(E)-pyridin-4-ylmethylideneamino]methanimine is sourced from PubChem (CID 139079685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).