(4-nitrophenyl) 4-phenylpiperazine-1-carboxylate

C17H17N3O4 — CID 59594481

IUPAC(4-nitrophenyl) 4-phenylpiperazine-1-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C17H17N3O4/c21-17(24-16-8-6-15(7-9-16)20(22)23)19-12-10-18(11-13-19)14-4-2-1-3-5-14/h1-9H,10-13H2
InChIKeyQIKQEYHVBVAHPA-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.92
Rot. Bonds3

About (4-nitrophenyl) 4-phenylpiperazine-1-carboxylate

(4-nitrophenyl) 4-phenylpiperazine-1-carboxylate (PubChem CID 59594481) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is (4-nitrophenyl) 4-phenylpiperazine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) 4-phenylpiperazine-1-carboxylate
PubChem CID59594481
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name(4-nitrophenyl) 4-phenylpiperazine-1-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C17H17N3O4/c21-17(24-16-8-6-15(7-9-16)20(22)23)19-12-10-18(11-13-19)14-4-2-1-3-5-14/h1-9H,10-13H2
InChIKeyQIKQEYHVBVAHPA-UHFFFAOYSA-N
XLogP2.92
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.92
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'}

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Related Compounds

(4-nitrophenyl) morpholine-4-carboxylate
CID 735624
2-(4-nitrophenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 2970972
phenyl 4-phenyl-1,4-diazepane-1-carboxylate
CID 110873802
(4-nitrophenyl) thiomorpholine-4-carboxylate
CID 58116495
methyl 4-(4-nitrophenyl)piperazine-1-carboxylate
CID 2838036
phenyl 4-(4-nitrophenyl)piperazine-1-carboximidate
CID 89218444
(4-nitrophenyl) 4-[5-carbamoyl-6-(4-phenoxyphenoxy)-2-pyridinyl]piperazine-1-carboxylate
CID 118038069
(4-nitrophenyl) 3,5-dimethylpiperidine-1-carboxylate
CID 134299800
(4-nitrophenyl) 3-fluoroazetidine-1-carboxylate
CID 165117552
[4-(4-methoxyphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 806461
(2S)-1-(4-nitrophenoxy)carbonylpyrrolidine-2-carboxylic acid
CID 67520815
2-(2-methylphenyl)ethyl 4-(4-nitrophenyl)piperazine-1-carboxylate
CID 6733841

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 4-phenylpiperazine-1-carboxylate?
The IUPAC name of (4-nitrophenyl) 4-phenylpiperazine-1-carboxylate (CID 59594481) is (4-nitrophenyl) 4-phenylpiperazine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl) 4-phenylpiperazine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl) 4-phenylpiperazine-1-carboxylate is O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of (4-nitrophenyl) 4-phenylpiperazine-1-carboxylate?
The InChIKey is QIKQEYHVBVAHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c21-17(24-16-8-6-15(7-9-16)20(22)23)19-12-10-18(11-13-19)14-4-2-1-3-5-14/h1-9H,10-13H2.
What are the key properties of (4-nitrophenyl) 4-phenylpiperazine-1-carboxylate?
(4-nitrophenyl) 4-phenylpiperazine-1-carboxylate has a molecular weight of 327.34 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 4-phenylpiperazine-1-carboxylate is sourced from PubChem (CID 59594481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).