phenyl 4-[(E)-N'-nitrocarbamimidoyl]piperazine-1-carboxylate

C12H15N5O4 — CID 46499556

IUPACphenyl 4-[(E)-N'-nitrocarbamimidoyl]piperazine-1-carboxylate
SMILESN/C(=N\[N+](=O)[O-])N1CCN(C(=O)Oc2ccccc2)CC1
InChIInChI=1S/C12H15N5O4/c13-11(14-17(19)20)15-6-8-16(9-7-15)12(18)21-10-4-2-1-3-5-10/h1-5H,6-9H2,(H2,13,14)
InChIKeyFCHBSHGEAPBCJN-UHFFFAOYSA-N
MW293.28 g/mol
LogP0.31
Rot. Bonds2

About phenyl 4-[(E)-N'-nitrocarbamimidoyl]piperazine-1-carboxylate

phenyl 4-[(E)-N'-nitrocarbamimidoyl]piperazine-1-carboxylate (PubChem CID 46499556) has the molecular formula C12H15N5O4 and a molecular weight of 293.28 g/mol. Its IUPAC name is phenyl 4-[(E)-N'-nitrocarbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namephenyl 4-[(E)-N'-nitrocarbamimidoyl]piperazine-1-carboxylate
PubChem CID46499556
Molecular FormulaC12H15N5O4
Molecular Weight293.28 g/mol
Exact Mass293.11
IUPAC Namephenyl 4-[(E)-N'-nitrocarbamimidoyl]piperazine-1-carboxylate
SMILESN/C(=N\[N+](=O)[O-])N1CCN(C(=O)Oc2ccccc2)CC1
InChIInChI=1S/C12H15N5O4/c13-11(14-17(19)20)15-6-8-16(9-7-15)12(18)21-10-4-2-1-3-5-10/h1-5H,6-9H2,(H2,13,14)
InChIKeyFCHBSHGEAPBCJN-UHFFFAOYSA-N
XLogP0.31
TPSA114.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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(4-phenoxyphenyl) pyrrolidine-1-carboxylate
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(4-nitrophenyl) 4-phenylpiperazine-1-carboxylate
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phenyl 4-propanoylpiperazine-1-carboxylate
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phenyl 4-tert-butylpiperazine-1-carboxylate
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phenyl 3-aminopyrrolidine-1-carboxylate
CID 62067214
phenyl 4-methyl-1,4-diazepane-1-carboxylate
CID 60637805
(4-phenoxyphenyl) thiomorpholine-4-carboxylate
CID 15225159
phenyl 4-(2-hydroxybenzoyl)piperazine-1-carboxylate
CID 108568141
phenyl 4-(4-aminobutyl)piperazine-1-carboxylate
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phenyl 4-cyclopentylpiperazine-1-carboxylate
CID 60745355

Frequently Asked Questions

What is the IUPAC name of phenyl 4-[(E)-N'-nitrocarbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of phenyl 4-[(E)-N'-nitrocarbamimidoyl]piperazine-1-carboxylate (CID 46499556) is phenyl 4-[(E)-N'-nitrocarbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for phenyl 4-[(E)-N'-nitrocarbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for phenyl 4-[(E)-N'-nitrocarbamimidoyl]piperazine-1-carboxylate is N/C(=N\[N+](=O)[O-])N1CCN(C(=O)Oc2ccccc2)CC1.
What is the InChIKey of phenyl 4-[(E)-N'-nitrocarbamimidoyl]piperazine-1-carboxylate?
The InChIKey is FCHBSHGEAPBCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O4/c13-11(14-17(19)20)15-6-8-16(9-7-15)12(18)21-10-4-2-1-3-5-10/h1-5H,6-9H2,(H2,13,14).
What are the key properties of phenyl 4-[(E)-N'-nitrocarbamimidoyl]piperazine-1-carboxylate?
phenyl 4-[(E)-N'-nitrocarbamimidoyl]piperazine-1-carboxylate has a molecular weight of 293.28 g/mol, XLogP of 0.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-[(E)-N'-nitrocarbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 46499556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).