4,4-dichloro-2-(4-chloro-2-nitrobenzoyl)-3-oxopentanenitrile

C12H7Cl3N2O4 — CID 54546740

IUPAC4,4-dichloro-2-(4-chloro-2-nitrobenzoyl)-3-oxopentanenitrile
SMILESCC(Cl)(Cl)C(=O)C(C#N)C(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H7Cl3N2O4/c1-12(14,15)11(19)8(5-16)10(18)7-3-2-6(13)4-9(7)17(20)21/h2-4,8H,1H3
InChIKeyZHAUCAMEXPFZIL-UHFFFAOYSA-N
MW349.56 g/mol
LogP3.33
Rot. Bonds5

About 4,4-dichloro-2-(4-chloro-2-nitrobenzoyl)-3-oxopentanenitrile

4,4-dichloro-2-(4-chloro-2-nitrobenzoyl)-3-oxopentanenitrile (PubChem CID 54546740) has the molecular formula C12H7Cl3N2O4 and a molecular weight of 349.56 g/mol. Its IUPAC name is 4,4-dichloro-2-(4-chloro-2-nitrobenzoyl)-3-oxopentanenitrile.

Molecular Properties

Compound Name4,4-dichloro-2-(4-chloro-2-nitrobenzoyl)-3-oxopentanenitrile
PubChem CID54546740
Molecular FormulaC12H7Cl3N2O4
Molecular Weight349.56 g/mol
Exact Mass347.95
IUPAC Name4,4-dichloro-2-(4-chloro-2-nitrobenzoyl)-3-oxopentanenitrile
SMILESCC(Cl)(Cl)C(=O)C(C#N)C(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H7Cl3N2O4/c1-12(14,15)11(19)8(5-16)10(18)7-3-2-6(13)4-9(7)17(20)21/h2-4,8H,1H3
InChIKeyZHAUCAMEXPFZIL-UHFFFAOYSA-N
XLogP3.33
TPSA101.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.56
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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

2-[(4-chloro-2-nitrophenyl)-hydroxymethylidene]-4,4-difluoro-3-oxopentanenitrile
CID 67899758
1-cyanoethyl 4-chloro-2-nitrobenzoate
CID 16796803
4-chloro-N-(2-cyanopropyl)-N-methyl-2-nitrobenzamide
CID 47286169
2-[(4-chloro-2-nitrophenyl)-hydroxymethylidene]-4-methyl-3-oxopentanenitrile
CID 67899641
bis(4-chloro-2-nitrophenyl)methanone
CID 13462792
4-chloro-2-nitro-N-propan-2-ylbenzamide
CID 789174
(Z)-3-chloro-3-(4-chloro-2-nitrophenyl)prop-2-enenitrile
CID 43155408
methyl 2-[(4-chloro-2-nitrobenzoyl)amino]-2-methylpropanoate
CID 43074434
2-[chloro-(4-chloro-2-nitrophenyl)methylidene]pentanenitrile
CID 79405635
(Z)-2-(4-chloro-2-nitrobenzoyl)-3-hydroxy-3-phenylprop-2-enenitrile
CID 21286087
ethyl (2S)-2-cyano-3-(2,4-dichlorophenyl)-3-oxopropanoate
CID 99079667
(2R)-2-amino-2-(4-chloro-2-nitrophenyl)acetonitrile
CID 131015148

Frequently Asked Questions

What is the IUPAC name of 4,4-dichloro-2-(4-chloro-2-nitrobenzoyl)-3-oxopentanenitrile?
The IUPAC name of 4,4-dichloro-2-(4-chloro-2-nitrobenzoyl)-3-oxopentanenitrile (CID 54546740) is 4,4-dichloro-2-(4-chloro-2-nitrobenzoyl)-3-oxopentanenitrile.
What is the SMILES notation for 4,4-dichloro-2-(4-chloro-2-nitrobenzoyl)-3-oxopentanenitrile?
The canonical SMILES for 4,4-dichloro-2-(4-chloro-2-nitrobenzoyl)-3-oxopentanenitrile is CC(Cl)(Cl)C(=O)C(C#N)C(=O)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4,4-dichloro-2-(4-chloro-2-nitrobenzoyl)-3-oxopentanenitrile?
The InChIKey is ZHAUCAMEXPFZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl3N2O4/c1-12(14,15)11(19)8(5-16)10(18)7-3-2-6(13)4-9(7)17(20)21/h2-4,8H,1H3.
What are the key properties of 4,4-dichloro-2-(4-chloro-2-nitrobenzoyl)-3-oxopentanenitrile?
4,4-dichloro-2-(4-chloro-2-nitrobenzoyl)-3-oxopentanenitrile has a molecular weight of 349.56 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dichloro-2-(4-chloro-2-nitrobenzoyl)-3-oxopentanenitrile is sourced from PubChem (CID 54546740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).