[3-nitro-4-[[phenyl(pyridin-2-yl)methyl]amino]phenyl]-phenylmethanone

C25H19N3O3 — CID 18229956

IUPAC[3-nitro-4-[[phenyl(pyridin-2-yl)methyl]amino]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(NC(c2ccccc2)c2ccccn2)c([N+](=O)[O-])c1
InChIInChI=1S/C25H19N3O3/c29-25(19-11-5-2-6-12-19)20-14-15-21(23(17-20)28(30)31)27-24(18-9-3-1-4-10-18)22-13-7-8-16-26-22/h1-17,24,27H
InChIKeyLVIYFNPQGNCIQF-UHFFFAOYSA-N
MW409.45 g/mol
LogP5.42
Rot. Bonds7

About [3-nitro-4-[[phenyl(pyridin-2-yl)methyl]amino]phenyl]-phenylmethanone

[3-nitro-4-[[phenyl(pyridin-2-yl)methyl]amino]phenyl]-phenylmethanone (PubChem CID 18229956) has the molecular formula C25H19N3O3 and a molecular weight of 409.45 g/mol. Its IUPAC name is [3-nitro-4-[[phenyl(pyridin-2-yl)methyl]amino]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[3-nitro-4-[[phenyl(pyridin-2-yl)methyl]amino]phenyl]-phenylmethanone
PubChem CID18229956
Molecular FormulaC25H19N3O3
Molecular Weight409.45 g/mol
Exact Mass409.14
IUPAC Name[3-nitro-4-[[phenyl(pyridin-2-yl)methyl]amino]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(NC(c2ccccc2)c2ccccn2)c([N+](=O)[O-])c1
InChIInChI=1S/C25H19N3O3/c29-25(19-11-5-2-6-12-19)20-14-15-21(23(17-20)28(30)31)27-24(18-9-3-1-4-10-18)22-13-7-8-16-26-22/h1-17,24,27H
InChIKeyLVIYFNPQGNCIQF-UHFFFAOYSA-N
XLogP5.42
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.45
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 [3-nitro-4-[[phenyl(pyridin-2-yl)methyl]amino]phenyl]-phenylmethanone?
The IUPAC name of [3-nitro-4-[[phenyl(pyridin-2-yl)methyl]amino]phenyl]-phenylmethanone (CID 18229956) is [3-nitro-4-[[phenyl(pyridin-2-yl)methyl]amino]phenyl]-phenylmethanone.
What is the SMILES notation for [3-nitro-4-[[phenyl(pyridin-2-yl)methyl]amino]phenyl]-phenylmethanone?
The canonical SMILES for [3-nitro-4-[[phenyl(pyridin-2-yl)methyl]amino]phenyl]-phenylmethanone is O=C(c1ccccc1)c1ccc(NC(c2ccccc2)c2ccccn2)c([N+](=O)[O-])c1.
What is the InChIKey of [3-nitro-4-[[phenyl(pyridin-2-yl)methyl]amino]phenyl]-phenylmethanone?
The InChIKey is LVIYFNPQGNCIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O3/c29-25(19-11-5-2-6-12-19)20-14-15-21(23(17-20)28(30)31)27-24(18-9-3-1-4-10-18)22-13-7-8-16-26-22/h1-17,24,27H.
What are the key properties of [3-nitro-4-[[phenyl(pyridin-2-yl)methyl]amino]phenyl]-phenylmethanone?
[3-nitro-4-[[phenyl(pyridin-2-yl)methyl]amino]phenyl]-phenylmethanone has a molecular weight of 409.45 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-nitro-4-[[phenyl(pyridin-2-yl)methyl]amino]phenyl]-phenylmethanone is sourced from PubChem (CID 18229956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).