4-chloro-N-[2-(3-chlorophenyl)-3H-isoindol-1-ylidene]-3-nitrobenzamide

C21H13Cl2N3O3 — CID 2328347

IUPAC4-chloro-N-[2-(3-chlorophenyl)-3H-isoindol-1-ylidene]-3-nitrobenzamide
SMILESO=C(/N=C1\c2ccccc2CN1c1cccc(Cl)c1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C21H13Cl2N3O3/c22-15-5-3-6-16(11-15)25-12-14-4-1-2-7-17(14)20(25)24-21(27)13-8-9-18(23)19(10-13)26(28)29/h1-11H,12H2/b24-20+
InChIKeyFPEJWGJVRAMICA-HIXSDJFHSA-N
MW426.26 g/mol
LogP5.51
Rot. Bonds3

About 4-chloro-N-[2-(3-chlorophenyl)-3H-isoindol-1-ylidene]-3-nitrobenzamide

4-chloro-N-[2-(3-chlorophenyl)-3H-isoindol-1-ylidene]-3-nitrobenzamide (PubChem CID 2328347) has the molecular formula C21H13Cl2N3O3 and a molecular weight of 426.26 g/mol. Its IUPAC name is 4-chloro-N-[2-(3-chlorophenyl)-3H-isoindol-1-ylidene]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[2-(3-chlorophenyl)-3H-isoindol-1-ylidene]-3-nitrobenzamide
PubChem CID2328347
Molecular FormulaC21H13Cl2N3O3
Molecular Weight426.26 g/mol
Exact Mass425.03
IUPAC Name4-chloro-N-[2-(3-chlorophenyl)-3H-isoindol-1-ylidene]-3-nitrobenzamide
SMILESO=C(/N=C1\c2ccccc2CN1c1cccc(Cl)c1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C21H13Cl2N3O3/c22-15-5-3-6-16(11-15)25-12-14-4-1-2-7-17(14)20(25)24-21(27)13-8-9-18(23)19(10-13)26(28)29/h1-11H,12H2/b24-20+
InChIKeyFPEJWGJVRAMICA-HIXSDJFHSA-N
XLogP5.51
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.26
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

N-[2-(3-acetylphenyl)-3H-isoindol-1-ylidene]-4-chlorobenzamide
CID 2352887
N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3H-isoindol-1-ylidene]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 5176290
N-[2-(3,4-dimethylphenyl)-3H-isoindol-1-ylidene]benzamide
CID 2322463
4-chloro-3-nitrobenzoyl azide
CID 133188482
(3E)-1-(4-chlorophenyl)-3-(2-phenyl-3H-isoindol-1-ylidene)urea
CID 171977613
(4-chloro-3-nitrophenyl)-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone
CID 90585394
(4-chloro-3-nitrophenyl)-[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]methanone
CID 22778253
2-[N-(3-chloroanilino)-C-(4-chloro-3-nitrophenyl)carbonimidoyl]benzoic acid
CID 3925943
(4-chloro-3-nitrophenyl)-[3-(3-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone
CID 108725810
4-chloro-N-(1-methylcyclopropyl)-3-nitrobenzamide
CID 18712030
(1-methylpiperidin-4-yl) 4-chloro-3-nitrobenzoate
CID 60631318
(4-chloro-3-nitrophenyl)-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 108749471

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(3-chlorophenyl)-3H-isoindol-1-ylidene]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[2-(3-chlorophenyl)-3H-isoindol-1-ylidene]-3-nitrobenzamide (CID 2328347) is 4-chloro-N-[2-(3-chlorophenyl)-3H-isoindol-1-ylidene]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[2-(3-chlorophenyl)-3H-isoindol-1-ylidene]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[2-(3-chlorophenyl)-3H-isoindol-1-ylidene]-3-nitrobenzamide is O=C(/N=C1\c2ccccc2CN1c1cccc(Cl)c1)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-[2-(3-chlorophenyl)-3H-isoindol-1-ylidene]-3-nitrobenzamide?
The InChIKey is FPEJWGJVRAMICA-HIXSDJFHSA-N. The full InChI is InChI=1S/C21H13Cl2N3O3/c22-15-5-3-6-16(11-15)25-12-14-4-1-2-7-17(14)20(25)24-21(27)13-8-9-18(23)19(10-13)26(28)29/h1-11H,12H2/b24-20+.
What are the key properties of 4-chloro-N-[2-(3-chlorophenyl)-3H-isoindol-1-ylidene]-3-nitrobenzamide?
4-chloro-N-[2-(3-chlorophenyl)-3H-isoindol-1-ylidene]-3-nitrobenzamide has a molecular weight of 426.26 g/mol, XLogP of 5.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(3-chlorophenyl)-3H-isoindol-1-ylidene]-3-nitrobenzamide is sourced from PubChem (CID 2328347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).