[(E)-(3-nitro-4-piperidin-1-ylphenyl)methylideneamino] 2,4-dichlorobenzoate

C19H17Cl2N3O4 — CID 40784088

IUPAC[(E)-(3-nitro-4-piperidin-1-ylphenyl)methylideneamino] 2,4-dichlorobenzoate
SMILESO=C(O/N=C/c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H17Cl2N3O4/c20-14-5-6-15(16(21)11-14)19(25)28-22-12-13-4-7-17(18(10-13)24(26)27)23-8-2-1-3-9-23/h4-7,10-12H,1-3,8-9H2/b22-12+
InChIKeyMLQFPSXUTRRBMB-WSDLNYQXSA-N
MW422.27 g/mol
LogP5.08
Rot. Bonds5

About [(E)-(3-nitro-4-piperidin-1-ylphenyl)methylideneamino] 2,4-dichlorobenzoate

[(E)-(3-nitro-4-piperidin-1-ylphenyl)methylideneamino] 2,4-dichlorobenzoate (PubChem CID 40784088) has the molecular formula C19H17Cl2N3O4 and a molecular weight of 422.27 g/mol. Its IUPAC name is [(E)-(3-nitro-4-piperidin-1-ylphenyl)methylideneamino] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[(E)-(3-nitro-4-piperidin-1-ylphenyl)methylideneamino] 2,4-dichlorobenzoate
PubChem CID40784088
Molecular FormulaC19H17Cl2N3O4
Molecular Weight422.27 g/mol
Exact Mass421.06
IUPAC Name[(E)-(3-nitro-4-piperidin-1-ylphenyl)methylideneamino] 2,4-dichlorobenzoate
SMILESO=C(O/N=C/c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H17Cl2N3O4/c20-14-5-6-15(16(21)11-14)19(25)28-22-12-13-4-7-17(18(10-13)24(26)27)23-8-2-1-3-9-23/h4-7,10-12H,1-3,8-9H2/b22-12+
InChIKeyMLQFPSXUTRRBMB-WSDLNYQXSA-N
XLogP5.08
TPSA85.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.27
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(3-nitro-4-piperidin-1-ylphenyl)methylideneamino] 2,4-dichlorobenzoate
CID 3777955
[(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino] 4-chlorobenzoate
CID 4007919
[(Z)-(3-nitro-4-piperidin-1-ylphenyl)methylideneamino] 3-chlorobenzoate
CID 6292205
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 23966023
1-(4-chloro-2-nitrophenyl)piperidine
CID 160686778
(E)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 170876700
1,4-bis(4-chloro-2-nitrophenyl)-1,4-diazepane
CID 3094079
1-(azepan-1-yl)-2-[(Z)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]oxyethanone
CID 7550312
(4-chlorophenyl) 3-nitro-4-piperidin-1-ylbenzoate
CID 2926520
N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(3-nitro-4-piperidin-1-ylphenyl)methanimine
CID 3618069
1,4-bis(4-chloro-2-nitrophenyl)piperazine
CID 3930844
(4-chlorophenyl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
CID 2898402

Frequently Asked Questions

What is the IUPAC name of [(E)-(3-nitro-4-piperidin-1-ylphenyl)methylideneamino] 2,4-dichlorobenzoate?
The IUPAC name of [(E)-(3-nitro-4-piperidin-1-ylphenyl)methylideneamino] 2,4-dichlorobenzoate (CID 40784088) is [(E)-(3-nitro-4-piperidin-1-ylphenyl)methylideneamino] 2,4-dichlorobenzoate.
What is the SMILES notation for [(E)-(3-nitro-4-piperidin-1-ylphenyl)methylideneamino] 2,4-dichlorobenzoate?
The canonical SMILES for [(E)-(3-nitro-4-piperidin-1-ylphenyl)methylideneamino] 2,4-dichlorobenzoate is O=C(O/N=C/c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)c1ccc(Cl)cc1Cl.
What is the InChIKey of [(E)-(3-nitro-4-piperidin-1-ylphenyl)methylideneamino] 2,4-dichlorobenzoate?
The InChIKey is MLQFPSXUTRRBMB-WSDLNYQXSA-N. The full InChI is InChI=1S/C19H17Cl2N3O4/c20-14-5-6-15(16(21)11-14)19(25)28-22-12-13-4-7-17(18(10-13)24(26)27)23-8-2-1-3-9-23/h4-7,10-12H,1-3,8-9H2/b22-12+.
What are the key properties of [(E)-(3-nitro-4-piperidin-1-ylphenyl)methylideneamino] 2,4-dichlorobenzoate?
[(E)-(3-nitro-4-piperidin-1-ylphenyl)methylideneamino] 2,4-dichlorobenzoate has a molecular weight of 422.27 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(3-nitro-4-piperidin-1-ylphenyl)methylideneamino] 2,4-dichlorobenzoate is sourced from PubChem (CID 40784088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).