(Z)-oxido-oxidoimino-(4-phenylmethoxycarbonylpiperazin-1-yl)azanium

C12H15N4O4- — CID 135411252

IUPAC(Z)-oxido-oxidoimino-(4-phenylmethoxycarbonylpiperazin-1-yl)azanium
SMILESO=C(OCc1ccccc1)N1CCN(/[N+]([O-])=N/[O-])CC1
InChIInChI=1S/C12H16N4O4/c17-12(20-10-11-4-2-1-3-5-11)14-6-8-15(9-7-14)16(19)13-18/h1-5,18H,6-10H2/p-1/b16-13-
InChIKeyWVSONFHRSYPGAL-SSZFMOIBSA-M
MW279.28 g/mol
LogP1.32
Rot. Bonds3

About (Z)-oxido-oxidoimino-(4-phenylmethoxycarbonylpiperazin-1-yl)azanium

(Z)-oxido-oxidoimino-(4-phenylmethoxycarbonylpiperazin-1-yl)azanium (PubChem CID 135411252) has the molecular formula C12H15N4O4- and a molecular weight of 279.28 g/mol. Its IUPAC name is (Z)-oxido-oxidoimino-(4-phenylmethoxycarbonylpiperazin-1-yl)azanium.

Molecular Properties

Compound Name(Z)-oxido-oxidoimino-(4-phenylmethoxycarbonylpiperazin-1-yl)azanium
PubChem CID135411252
Molecular FormulaC12H15N4O4-
Molecular Weight279.28 g/mol
Exact Mass279.11
IUPAC Name(Z)-oxido-oxidoimino-(4-phenylmethoxycarbonylpiperazin-1-yl)azanium
SMILESO=C(OCc1ccccc1)N1CCN(/[N+]([O-])=N/[O-])CC1
InChIInChI=1S/C12H16N4O4/c17-12(20-10-11-4-2-1-3-5-11)14-6-8-15(9-7-14)16(19)13-18/h1-5,18H,6-10H2/p-1/b16-13-
InChIKeyWVSONFHRSYPGAL-SSZFMOIBSA-M
XLogP1.32
TPSA94.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl piperidine-1-carboxylate
CID 158057698
benzyl 4-(2-amino-2-methylpropanoyl)piperazine-1-carboxylate
CID 23077829
benzyl 4-(2-aminophenyl)piperazine-1-carboxylate
CID 118318710
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
2-(4-methyl-1-phenylmethoxycarbonylpiperidin-4-yl)acetic acid
CID 167735638
benzyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 11154253
dibenzyl 1,7-diaza-4,10-diazoniacyclododecane-1,7-dicarboxylate dichloride
CID 172851166
benzyl 4-propanethioylpiperazine-1-carboxylate
CID 123985918
benzyl 4-(2-hydroxyphenyl)piperazine-1-carboxylate
CID 19034142
benzyl 4-(2-hydroxybenzoyl)piperazine-1-carboxylate
CID 108568153

Frequently Asked Questions

What is the IUPAC name of (Z)-oxido-oxidoimino-(4-phenylmethoxycarbonylpiperazin-1-yl)azanium?
The IUPAC name of (Z)-oxido-oxidoimino-(4-phenylmethoxycarbonylpiperazin-1-yl)azanium (CID 135411252) is (Z)-oxido-oxidoimino-(4-phenylmethoxycarbonylpiperazin-1-yl)azanium.
What is the SMILES notation for (Z)-oxido-oxidoimino-(4-phenylmethoxycarbonylpiperazin-1-yl)azanium?
The canonical SMILES for (Z)-oxido-oxidoimino-(4-phenylmethoxycarbonylpiperazin-1-yl)azanium is O=C(OCc1ccccc1)N1CCN(/[N+]([O-])=N/[O-])CC1.
What is the InChIKey of (Z)-oxido-oxidoimino-(4-phenylmethoxycarbonylpiperazin-1-yl)azanium?
The InChIKey is WVSONFHRSYPGAL-SSZFMOIBSA-M. The full InChI is InChI=1S/C12H16N4O4/c17-12(20-10-11-4-2-1-3-5-11)14-6-8-15(9-7-14)16(19)13-18/h1-5,18H,6-10H2/p-1/b16-13-.
What are the key properties of (Z)-oxido-oxidoimino-(4-phenylmethoxycarbonylpiperazin-1-yl)azanium?
(Z)-oxido-oxidoimino-(4-phenylmethoxycarbonylpiperazin-1-yl)azanium has a molecular weight of 279.28 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-oxido-oxidoimino-(4-phenylmethoxycarbonylpiperazin-1-yl)azanium is sourced from PubChem (CID 135411252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).