2-[[(E)-(4-nitrophenyl)methylideneamino]-phenylmethyl]isoindole-1,3-dione

C22H15N3O4 — CID 177471296

IUPAC2-[[(E)-(4-nitrophenyl)methylideneamino]-phenylmethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C(/N=C/c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C22H15N3O4/c26-21-18-8-4-5-9-19(18)22(27)24(21)20(16-6-2-1-3-7-16)23-14-15-10-12-17(13-11-15)25(28)29/h1-14,20H/b23-14+
InChIKeyQKCKARODWDZEIW-OEAKJJBVSA-N
MW385.38 g/mol
LogP4.01
Rot. Bonds5

About 2-[[(E)-(4-nitrophenyl)methylideneamino]-phenylmethyl]isoindole-1,3-dione

2-[[(E)-(4-nitrophenyl)methylideneamino]-phenylmethyl]isoindole-1,3-dione (PubChem CID 177471296) has the molecular formula C22H15N3O4 and a molecular weight of 385.38 g/mol. Its IUPAC name is 2-[[(E)-(4-nitrophenyl)methylideneamino]-phenylmethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[(E)-(4-nitrophenyl)methylideneamino]-phenylmethyl]isoindole-1,3-dione
PubChem CID177471296
Molecular FormulaC22H15N3O4
Molecular Weight385.38 g/mol
Exact Mass385.11
IUPAC Name2-[[(E)-(4-nitrophenyl)methylideneamino]-phenylmethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C(/N=C/c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C22H15N3O4/c26-21-18-8-4-5-9-19(18)22(27)24(21)20(16-6-2-1-3-7-16)23-14-15-10-12-17(13-11-15)25(28)29/h1-14,20H/b23-14+
InChIKeyQKCKARODWDZEIW-OEAKJJBVSA-N
XLogP4.01
TPSA92.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[(E)-(4-nitrophenyl)methylideneamino]-1-phenylmethanimine
CID 139599955
2-benzhydryl-5-nitroisoindole-1,3-dione
CID 67652048
1-(4-nitrophenyl)-N-[(1R)-1-phenyl-2-phenylmethoxyethyl]methanimine
CID 135078094
2-[(4-nitrophenyl)methylideneamino]-1-phenylethanol
CID 5252818
2-(1,3-dioxoisoindol-2-yl)-2-(3-nitrophenyl)acetic acid
CID 154154431
1-[(E)-2-(4-nitrophenyl)ethenyl]-4-phenylbenzene
CID 6242844
(3E)-3-[(4-nitrophenyl)methylidene]-1-phenylindol-2-one
CID 126204727
methyl (2S)-2-[(4-nitrophenyl)methylideneamino]propanoate
CID 102018768
1-nitro-4-(1-phenylethyl)benzene
CID 11790935
N-[(1R)-1-naphthalen-1-ylethyl]-1-(4-nitrophenyl)methanimine
CID 14974267
1-(4-nitrophenyl)-2-[2-[2-[2-(4-nitrophenyl)phenyl]phenyl]phenyl]benzene
CID 102592061
N-[(E)-benzylideneamino]-4-nitroaniline
CID 6436771

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-(4-nitrophenyl)methylideneamino]-phenylmethyl]isoindole-1,3-dione?
The IUPAC name of 2-[[(E)-(4-nitrophenyl)methylideneamino]-phenylmethyl]isoindole-1,3-dione (CID 177471296) is 2-[[(E)-(4-nitrophenyl)methylideneamino]-phenylmethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[(E)-(4-nitrophenyl)methylideneamino]-phenylmethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[(E)-(4-nitrophenyl)methylideneamino]-phenylmethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1C(/N=C/c1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of 2-[[(E)-(4-nitrophenyl)methylideneamino]-phenylmethyl]isoindole-1,3-dione?
The InChIKey is QKCKARODWDZEIW-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H15N3O4/c26-21-18-8-4-5-9-19(18)22(27)24(21)20(16-6-2-1-3-7-16)23-14-15-10-12-17(13-11-15)25(28)29/h1-14,20H/b23-14+.
What are the key properties of 2-[[(E)-(4-nitrophenyl)methylideneamino]-phenylmethyl]isoindole-1,3-dione?
2-[[(E)-(4-nitrophenyl)methylideneamino]-phenylmethyl]isoindole-1,3-dione has a molecular weight of 385.38 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-(4-nitrophenyl)methylideneamino]-phenylmethyl]isoindole-1,3-dione is sourced from PubChem (CID 177471296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).