2-amino-3-[[phenyl(pyridin-2-yl)methylidene]amino]naphthalene-1,4-dione

C22H15N3O2 — CID 101381338

IUPAC2-amino-3-[[phenyl(pyridin-2-yl)methylidene]amino]naphthalene-1,4-dione
SMILESNC1=C(/N=C(\c2ccccc2)c2ccccn2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H15N3O2/c23-18-20(22(27)16-11-5-4-10-15(16)21(18)26)25-19(14-8-2-1-3-9-14)17-12-6-7-13-24-17/h1-13H,23H2/b25-19+
InChIKeyLBOLOIQALNTFRY-NCELDCMTSA-N
MW353.38 g/mol
LogP3.17
Rot. Bonds3

About 2-amino-3-[[phenyl(pyridin-2-yl)methylidene]amino]naphthalene-1,4-dione

2-amino-3-[[phenyl(pyridin-2-yl)methylidene]amino]naphthalene-1,4-dione (PubChem CID 101381338) has the molecular formula C22H15N3O2 and a molecular weight of 353.38 g/mol. Its IUPAC name is 2-amino-3-[[phenyl(pyridin-2-yl)methylidene]amino]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-amino-3-[[phenyl(pyridin-2-yl)methylidene]amino]naphthalene-1,4-dione
PubChem CID101381338
Molecular FormulaC22H15N3O2
Molecular Weight353.38 g/mol
Exact Mass353.12
IUPAC Name2-amino-3-[[phenyl(pyridin-2-yl)methylidene]amino]naphthalene-1,4-dione
SMILESNC1=C(/N=C(\c2ccccc2)c2ccccn2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H15N3O2/c23-18-20(22(27)16-11-5-4-10-15(16)21(18)26)25-19(14-8-2-1-3-9-14)17-12-6-7-13-24-17/h1-13H,23H2/b25-19+
InChIKeyLBOLOIQALNTFRY-NCELDCMTSA-N
XLogP3.17
TPSA85.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(NZ)-N-[phenyl(pyridin-2-yl)methylidene]hydroxylamine
CID 135427108
cerium(3+);tris(N-oxido-1-phenyl-1-pyridin-2-ylmethanimine)
CID 50910437
cerium(3+);tris((E)-N-oxido-1-phenyl-1-pyridin-2-ylmethanimine);chloride
CID 54608591
1-phenyl-N-[4-[[4-[[phenyl(pyridin-2-yl)methylidene]amino]phenyl]methyl]phenyl]-1-pyridin-2-ylmethanimine
CID 86041704
1-phenyl-N-[(1R)-1-phenylethyl]-1-pyridin-2-ylmethanimine
CID 102238244
N-(2-ethyl-6-propan-2-ylphenyl)-1-phenyl-1-pyridin-2-ylmethanimine
CID 142056339
(NE)-N-[pyridin-2-yl(pyridin-4-yl)methylidene]hydroxylamine
CID 137180821
1-phenyl-N-[4-[[4-[[phenyl(pyridin-2-yl)methylidene]amino]-3,5-di(propan-2-yl)phenyl]methyl]-2,6-di(propan-2-yl)phenyl]-1-pyridin-2-ylmethanimine
CID 101245464
N-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]pyridin-2-amine
CID 6512079
N-methyl-N-[[phenyl(pyridin-2-yl)methylidene]amino]aniline
CID 90750813
2,3-diaminonaphthalene-1,4-dione
CID 4167268
2-hydroxy-2-phenyl-N-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]acetamide
CID 6305283

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[phenyl(pyridin-2-yl)methylidene]amino]naphthalene-1,4-dione?
The IUPAC name of 2-amino-3-[[phenyl(pyridin-2-yl)methylidene]amino]naphthalene-1,4-dione (CID 101381338) is 2-amino-3-[[phenyl(pyridin-2-yl)methylidene]amino]naphthalene-1,4-dione.
What is the SMILES notation for 2-amino-3-[[phenyl(pyridin-2-yl)methylidene]amino]naphthalene-1,4-dione?
The canonical SMILES for 2-amino-3-[[phenyl(pyridin-2-yl)methylidene]amino]naphthalene-1,4-dione is NC1=C(/N=C(\c2ccccc2)c2ccccn2)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-amino-3-[[phenyl(pyridin-2-yl)methylidene]amino]naphthalene-1,4-dione?
The InChIKey is LBOLOIQALNTFRY-NCELDCMTSA-N. The full InChI is InChI=1S/C22H15N3O2/c23-18-20(22(27)16-11-5-4-10-15(16)21(18)26)25-19(14-8-2-1-3-9-14)17-12-6-7-13-24-17/h1-13H,23H2/b25-19+.
What are the key properties of 2-amino-3-[[phenyl(pyridin-2-yl)methylidene]amino]naphthalene-1,4-dione?
2-amino-3-[[phenyl(pyridin-2-yl)methylidene]amino]naphthalene-1,4-dione has a molecular weight of 353.38 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[phenyl(pyridin-2-yl)methylidene]amino]naphthalene-1,4-dione is sourced from PubChem (CID 101381338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).