4-nitro-N-(2,3,5,6-tetrachloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzamide

C13H4Cl4N2O4 — CID 2326278

IUPAC4-nitro-N-(2,3,5,6-tetrachloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzamide
SMILESO=C1C(Cl)=C(Cl)C(=NC(=O)c2ccc([N+](=O)[O-])cc2)C(Cl)=C1Cl
InChIInChI=1S/C13H4Cl4N2O4/c14-7-9(16)12(20)10(17)8(15)11(7)18-13(21)5-1-3-6(4-2-5)19(22)23/h1-4H
InChIKeyRVFCKRJNPNWTQQ-UHFFFAOYSA-N
MW394.00 g/mol
LogP4.14
Rot. Bonds2

About 4-nitro-N-(2,3,5,6-tetrachloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzamide

4-nitro-N-(2,3,5,6-tetrachloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzamide (PubChem CID 2326278) has the molecular formula C13H4Cl4N2O4 and a molecular weight of 394.00 g/mol. Its IUPAC name is 4-nitro-N-(2,3,5,6-tetrachloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzamide.

Molecular Properties

Compound Name4-nitro-N-(2,3,5,6-tetrachloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzamide
PubChem CID2326278
Molecular FormulaC13H4Cl4N2O4
Molecular Weight394.00 g/mol
Exact Mass391.89
IUPAC Name4-nitro-N-(2,3,5,6-tetrachloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzamide
SMILESO=C1C(Cl)=C(Cl)C(=NC(=O)c2ccc([N+](=O)[O-])cc2)C(Cl)=C1Cl
InChIInChI=1S/C13H4Cl4N2O4/c14-7-9(16)12(20)10(17)8(15)11(7)18-13(21)5-1-3-6(4-2-5)19(22)23/h1-4H
InChIKeyRVFCKRJNPNWTQQ-UHFFFAOYSA-N
XLogP4.14
TPSA89.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.00
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

N-[(5R,6S)-5-tert-butyl-2,3,5,6-tetrachloro-4-oxocyclohex-2-en-1-ylidene]-4-nitrobenzamide
CID 34071941
4-nitrobenzoate;vanadium
CID 172712620
2,2,2-trichloro-1-(4-nitrophenyl)ethanone
CID 13050118
2,2-dichloro-1-(4-nitrophenyl)ethanone
CID 11148999
(2Z)-2-(dimethylhydrazinylidene)-1-(4-nitrophenyl)ethanone
CID 6433899
N-(3-methyl-1,3-thiazolidin-2-ylidene)-4-nitrobenzamide
CID 50878483
potassium;hydride;4-nitrobenzenecarbothioic S-acid
CID 173400716
ethane;1-(4-nitrophenyl)ethanone
CID 172597016
cesium;hydride;4-nitrobenzoic acid
CID 174438488
carbonochloridic acid;1-chloro-4-nitrobenzene
CID 88640216
1,4-dinitrobenzene;nitrous acid
CID 174371180
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-(2,3,5,6-tetrachloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzamide?
The IUPAC name of 4-nitro-N-(2,3,5,6-tetrachloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzamide (CID 2326278) is 4-nitro-N-(2,3,5,6-tetrachloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzamide.
What is the SMILES notation for 4-nitro-N-(2,3,5,6-tetrachloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzamide?
The canonical SMILES for 4-nitro-N-(2,3,5,6-tetrachloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzamide is O=C1C(Cl)=C(Cl)C(=NC(=O)c2ccc([N+](=O)[O-])cc2)C(Cl)=C1Cl.
What is the InChIKey of 4-nitro-N-(2,3,5,6-tetrachloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzamide?
The InChIKey is RVFCKRJNPNWTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H4Cl4N2O4/c14-7-9(16)12(20)10(17)8(15)11(7)18-13(21)5-1-3-6(4-2-5)19(22)23/h1-4H.
What are the key properties of 4-nitro-N-(2,3,5,6-tetrachloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzamide?
4-nitro-N-(2,3,5,6-tetrachloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzamide has a molecular weight of 394.00 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-(2,3,5,6-tetrachloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzamide is sourced from PubChem (CID 2326278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).