[(Z)-(3-nitro-4-piperidin-1-ylphenyl)methylideneamino] 3-chlorobenzoate

C19H18ClN3O4 — CID 6292205

IUPAC[(Z)-(3-nitro-4-piperidin-1-ylphenyl)methylideneamino] 3-chlorobenzoate
SMILESO=C(O/N=C\c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)c1cccc(Cl)c1
InChIInChI=1S/C19H18ClN3O4/c20-16-6-4-5-15(12-16)19(24)27-21-13-14-7-8-17(18(11-14)23(25)26)22-9-2-1-3-10-22/h4-8,11-13H,1-3,9-10H2/b21-13-
InChIKeyCNJRFIOJCZHPDP-BKUYFWCQSA-N
MW387.82 g/mol
LogP4.43
Rot. Bonds5

About [(Z)-(3-nitro-4-piperidin-1-ylphenyl)methylideneamino] 3-chlorobenzoate

[(Z)-(3-nitro-4-piperidin-1-ylphenyl)methylideneamino] 3-chlorobenzoate (PubChem CID 6292205) has the molecular formula C19H18ClN3O4 and a molecular weight of 387.82 g/mol. Its IUPAC name is [(Z)-(3-nitro-4-piperidin-1-ylphenyl)methylideneamino] 3-chlorobenzoate.

Molecular Properties

Compound Name[(Z)-(3-nitro-4-piperidin-1-ylphenyl)methylideneamino] 3-chlorobenzoate
PubChem CID6292205
Molecular FormulaC19H18ClN3O4
Molecular Weight387.82 g/mol
Exact Mass387.10
IUPAC Name[(Z)-(3-nitro-4-piperidin-1-ylphenyl)methylideneamino] 3-chlorobenzoate
SMILESO=C(O/N=C\c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)c1cccc(Cl)c1
InChIInChI=1S/C19H18ClN3O4/c20-16-6-4-5-15(12-16)19(24)27-21-13-14-7-8-17(18(11-14)23(25)26)22-9-2-1-3-10-22/h4-8,11-13H,1-3,9-10H2/b21-13-
InChIKeyCNJRFIOJCZHPDP-BKUYFWCQSA-N
XLogP4.43
TPSA85.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.82
LogP ≤ 54.43
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-pyrrolidin-1-ylphenyl)methylideneamino] 4-chlorobenzoate
CID 4007919
[(E)-(3-nitro-4-piperidin-1-ylphenyl)methylideneamino] 2,4-dichlorobenzoate
CID 40784088
[(3-nitro-4-piperidin-1-ylphenyl)methylideneamino] 2,4-dichlorobenzoate
CID 3777955
1-(4-chloro-2-nitrophenyl)piperidine
CID 160686778
(E)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 170876700
(4-chlorophenyl) 3-nitro-4-piperidin-1-ylbenzoate
CID 2926520
3-chloro-N-(2-chloro-4-nitro-5-piperidin-1-ylphenyl)benzamide
CID 50881507
1-(azepan-1-yl)-2-[(Z)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]oxyethanone
CID 7550312
N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(3-nitro-4-piperidin-1-ylphenyl)methanimine
CID 3618069
3-chloro-N-(2-chloro-4-nitro-5-pyrrolidin-1-ylphenyl)benzamide
CID 50881453
N-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino]pyridine-3-carboxamide
CID 4836900
N-[(Z)-(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino]pyridine-2-carboxamide
CID 5347393

Frequently Asked Questions

What is the IUPAC name of [(Z)-(3-nitro-4-piperidin-1-ylphenyl)methylideneamino] 3-chlorobenzoate?
The IUPAC name of [(Z)-(3-nitro-4-piperidin-1-ylphenyl)methylideneamino] 3-chlorobenzoate (CID 6292205) is [(Z)-(3-nitro-4-piperidin-1-ylphenyl)methylideneamino] 3-chlorobenzoate.
What is the SMILES notation for [(Z)-(3-nitro-4-piperidin-1-ylphenyl)methylideneamino] 3-chlorobenzoate?
The canonical SMILES for [(Z)-(3-nitro-4-piperidin-1-ylphenyl)methylideneamino] 3-chlorobenzoate is O=C(O/N=C\c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)c1cccc(Cl)c1.
What is the InChIKey of [(Z)-(3-nitro-4-piperidin-1-ylphenyl)methylideneamino] 3-chlorobenzoate?
The InChIKey is CNJRFIOJCZHPDP-BKUYFWCQSA-N. The full InChI is InChI=1S/C19H18ClN3O4/c20-16-6-4-5-15(12-16)19(24)27-21-13-14-7-8-17(18(11-14)23(25)26)22-9-2-1-3-10-22/h4-8,11-13H,1-3,9-10H2/b21-13-.
What are the key properties of [(Z)-(3-nitro-4-piperidin-1-ylphenyl)methylideneamino] 3-chlorobenzoate?
[(Z)-(3-nitro-4-piperidin-1-ylphenyl)methylideneamino] 3-chlorobenzoate has a molecular weight of 387.82 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-(3-nitro-4-piperidin-1-ylphenyl)methylideneamino] 3-chlorobenzoate is sourced from PubChem (CID 6292205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).