(4-chlorophenyl) 3-nitro-4-piperidin-1-ylbenzoate

C18H17ClN2O4 — CID 2926520

IUPAC(4-chlorophenyl) 3-nitro-4-piperidin-1-ylbenzoate
SMILESO=C(Oc1ccc(Cl)cc1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17ClN2O4/c19-14-5-7-15(8-6-14)25-18(22)13-4-9-16(17(12-13)21(23)24)20-10-2-1-3-11-20/h4-9,12H,1-3,10-11H2
InChIKeyISTRDSHOXRTGET-UHFFFAOYSA-N
MW360.80 g/mol
LogP4.46
Rot. Bonds4

About (4-chlorophenyl) 3-nitro-4-piperidin-1-ylbenzoate

(4-chlorophenyl) 3-nitro-4-piperidin-1-ylbenzoate (PubChem CID 2926520) has the molecular formula C18H17ClN2O4 and a molecular weight of 360.80 g/mol. Its IUPAC name is (4-chlorophenyl) 3-nitro-4-piperidin-1-ylbenzoate.

Molecular Properties

Compound Name(4-chlorophenyl) 3-nitro-4-piperidin-1-ylbenzoate
PubChem CID2926520
Molecular FormulaC18H17ClN2O4
Molecular Weight360.80 g/mol
Exact Mass360.09
IUPAC Name(4-chlorophenyl) 3-nitro-4-piperidin-1-ylbenzoate
SMILESO=C(Oc1ccc(Cl)cc1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17ClN2O4/c19-14-5-7-15(8-6-14)25-18(22)13-4-9-16(17(12-13)21(23)24)20-10-2-1-3-11-20/h4-9,12H,1-3,10-11H2
InChIKeyISTRDSHOXRTGET-UHFFFAOYSA-N
XLogP4.46
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.80
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-chlorophenyl) 4-morpholin-4-yl-3-nitrobenzoate
CID 4812655
(4-methoxycarbonylphenyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3874786
(4-cyanophenyl) 4-(azepan-1-yl)-3-nitrobenzoate
CID 7913025
(4-chlorophenyl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
CID 2898402
(2-chloro-5-methylphenyl) 4-(azepan-1-yl)-3-nitrobenzoate
CID 7921053
1-(4-chloro-2-nitrophenyl)piperidine
CID 160686778
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 23966023
(2,6-dimethoxyphenyl) 3-nitro-4-piperidin-1-ylbenzoate
CID 4812826
(4-tert-butylphenyl) 4-morpholin-4-yl-3-nitrobenzoate
CID 18267392
(4-methylphenyl) 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7901062
[(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino] 4-chlorobenzoate
CID 4007919
(2-amino-2-oxoethyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7858037

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 3-nitro-4-piperidin-1-ylbenzoate?
The IUPAC name of (4-chlorophenyl) 3-nitro-4-piperidin-1-ylbenzoate (CID 2926520) is (4-chlorophenyl) 3-nitro-4-piperidin-1-ylbenzoate.
What is the SMILES notation for (4-chlorophenyl) 3-nitro-4-piperidin-1-ylbenzoate?
The canonical SMILES for (4-chlorophenyl) 3-nitro-4-piperidin-1-ylbenzoate is O=C(Oc1ccc(Cl)cc1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of (4-chlorophenyl) 3-nitro-4-piperidin-1-ylbenzoate?
The InChIKey is ISTRDSHOXRTGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O4/c19-14-5-7-15(8-6-14)25-18(22)13-4-9-16(17(12-13)21(23)24)20-10-2-1-3-11-20/h4-9,12H,1-3,10-11H2.
What are the key properties of (4-chlorophenyl) 3-nitro-4-piperidin-1-ylbenzoate?
(4-chlorophenyl) 3-nitro-4-piperidin-1-ylbenzoate has a molecular weight of 360.80 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 3-nitro-4-piperidin-1-ylbenzoate is sourced from PubChem (CID 2926520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).