methyl 4-(4-nitrophenyl)piperazine-1-carboxylate

C12H15N3O4 — CID 2838036

IUPACmethyl 4-(4-nitrophenyl)piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C12H15N3O4/c1-19-12(16)14-8-6-13(7-9-14)10-2-4-11(5-3-10)15(17)18/h2-5H,6-9H2,1H3
InChIKeyHRZZZJBSXMRSEP-UHFFFAOYSA-N
MW265.27 g/mol
LogP1.48
Rot. Bonds2

About methyl 4-(4-nitrophenyl)piperazine-1-carboxylate

methyl 4-(4-nitrophenyl)piperazine-1-carboxylate (PubChem CID 2838036) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is methyl 4-(4-nitrophenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-nitrophenyl)piperazine-1-carboxylate
PubChem CID2838036
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Namemethyl 4-(4-nitrophenyl)piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C12H15N3O4/c1-19-12(16)14-8-6-13(7-9-14)10-2-4-11(5-3-10)15(17)18/h2-5H,6-9H2,1H3
InChIKeyHRZZZJBSXMRSEP-UHFFFAOYSA-N
XLogP1.48
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

(4-methylpiperazin-1-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 58993930
(2,6-dimethoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3777352
[4-(4-methoxyphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 806461
methyl 4-(4-aminophenyl)piperazine-1-carboxylate
CID 43461605
3-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]but-2-en-1-one
CID 9161129
2-amino-2-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
CID 61265070
N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]acetamide
CID 17099339
(4-nitrophenyl) 4-phenylpiperazine-1-carboxylate
CID 59594481
ethyl 4-[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]piperazine-1-carboxylate
CID 8590983
1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
CID 5197218
N-(2-methoxy-5-methylphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 2958014
N,N-diethyl-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 2988792

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-nitrophenyl)piperazine-1-carboxylate?
The IUPAC name of methyl 4-(4-nitrophenyl)piperazine-1-carboxylate (CID 2838036) is methyl 4-(4-nitrophenyl)piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-(4-nitrophenyl)piperazine-1-carboxylate?
The canonical SMILES for methyl 4-(4-nitrophenyl)piperazine-1-carboxylate is COC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of methyl 4-(4-nitrophenyl)piperazine-1-carboxylate?
The InChIKey is HRZZZJBSXMRSEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/c1-19-12(16)14-8-6-13(7-9-14)10-2-4-11(5-3-10)15(17)18/h2-5H,6-9H2,1H3.
What are the key properties of methyl 4-(4-nitrophenyl)piperazine-1-carboxylate?
methyl 4-(4-nitrophenyl)piperazine-1-carboxylate has a molecular weight of 265.27 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-nitrophenyl)piperazine-1-carboxylate is sourced from PubChem (CID 2838036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).