(NE)-N-[(4-amino-1,2,5-oxadiazol-3-yl)-[2-methyl-4-(4-nitrophenyl)piperazin-1-yl]methylidene]hydroxylamine

C14H17N7O4 — CID 135821947

IUPAC(NE)-N-[(4-amino-1,2,5-oxadiazol-3-yl)-[2-methyl-4-(4-nitrophenyl)piperazin-1-yl]methylidene]hydroxylamine
SMILESCC1CN(c2ccc([N+](=O)[O-])cc2)CCN1/C(=N/O)c1nonc1N
InChIInChI=1S/C14H17N7O4/c1-9-8-19(10-2-4-11(5-3-10)21(23)24)6-7-20(9)14(16-22)12-13(15)18-25-17-12/h2-5,9,22H,6-8H2,1H3,(H2,15,18)/b16-14+
InChIKeyOQZVAHOVGVWQFB-JQIJEIRASA-N
MW347.34 g/mol
LogP0.91
Rot. Bonds3

About (NE)-N-[(4-amino-1,2,5-oxadiazol-3-yl)-[2-methyl-4-(4-nitrophenyl)piperazin-1-yl]methylidene]hydroxylamine

(NE)-N-[(4-amino-1,2,5-oxadiazol-3-yl)-[2-methyl-4-(4-nitrophenyl)piperazin-1-yl]methylidene]hydroxylamine (PubChem CID 135821947) has the molecular formula C14H17N7O4 and a molecular weight of 347.34 g/mol. Its IUPAC name is (NE)-N-[(4-amino-1,2,5-oxadiazol-3-yl)-[2-methyl-4-(4-nitrophenyl)piperazin-1-yl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(4-amino-1,2,5-oxadiazol-3-yl)-[2-methyl-4-(4-nitrophenyl)piperazin-1-yl]methylidene]hydroxylamine
PubChem CID135821947
Molecular FormulaC14H17N7O4
Molecular Weight347.34 g/mol
Exact Mass347.13
IUPAC Name(NE)-N-[(4-amino-1,2,5-oxadiazol-3-yl)-[2-methyl-4-(4-nitrophenyl)piperazin-1-yl]methylidene]hydroxylamine
SMILESCC1CN(c2ccc([N+](=O)[O-])cc2)CCN1/C(=N/O)c1nonc1N
InChIInChI=1S/C14H17N7O4/c1-9-8-19(10-2-4-11(5-3-10)21(23)24)6-7-20(9)14(16-22)12-13(15)18-25-17-12/h2-5,9,22H,6-8H2,1H3,(H2,15,18)/b16-14+
InChIKeyOQZVAHOVGVWQFB-JQIJEIRASA-N
XLogP0.91
TPSA147.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

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Related Compounds

(NE)-N-[(4-amino-1,2,5-oxadiazol-3-yl)-[(2R)-4-(4-chloro-2-nitrophenyl)-2-methylpiperazin-1-yl]methylidene]hydroxylamine
CID 135938349
(NZ)-N-[(4-amino-1,2,5-oxadiazol-3-yl)-[4-(4-chloro-2-nitrophenyl)-2-methylpiperazin-1-yl]methylidene]hydroxylamine
CID 135641491
tert-butyl (2S)-4-(4-aminophenyl)-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-2-methyl-4-(4-nitrophenyl)piperazine-1-carboxylate;sulfane
CID 162058043
imidazol-1-yl-[(2S)-2-methyl-4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 28947281
(2-chloro-4,5-difluorophenyl)-[(2S)-2-methyl-4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 7083797
2-(difluoromethyl)-4-(4-nitrophenyl)piperazine-1-carboxylic acid
CID 139389840
(2S)-1-(benzenesulfonyl)-2-methyl-4-(4-nitrophenyl)piperazine
CID 7319813
2-methyl-4-(4-nitrophenyl)morpholine
CID 71113420
2,6-dimethyl-4-(4-nitrophenyl)piperazine-1-carboxylic acid
CID 22134719
(2S)-1,1,1-trifluoro-2-[4-[(2R)-2-methyl-4-(4-nitrophenyl)piperazin-1-yl]sulfonylphenyl]propan-2-ol
CID 23648604
(2R,6R)-2,6-dimethyl-4-(4-nitrophenyl)morpholine
CID 7062388
ethane;methanol;4-(4-nitrophenyl)morpholine
CID 177318557

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(4-amino-1,2,5-oxadiazol-3-yl)-[2-methyl-4-(4-nitrophenyl)piperazin-1-yl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(4-amino-1,2,5-oxadiazol-3-yl)-[2-methyl-4-(4-nitrophenyl)piperazin-1-yl]methylidene]hydroxylamine (CID 135821947) is (NE)-N-[(4-amino-1,2,5-oxadiazol-3-yl)-[2-methyl-4-(4-nitrophenyl)piperazin-1-yl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(4-amino-1,2,5-oxadiazol-3-yl)-[2-methyl-4-(4-nitrophenyl)piperazin-1-yl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(4-amino-1,2,5-oxadiazol-3-yl)-[2-methyl-4-(4-nitrophenyl)piperazin-1-yl]methylidene]hydroxylamine is CC1CN(c2ccc([N+](=O)[O-])cc2)CCN1/C(=N/O)c1nonc1N.
What is the InChIKey of (NE)-N-[(4-amino-1,2,5-oxadiazol-3-yl)-[2-methyl-4-(4-nitrophenyl)piperazin-1-yl]methylidene]hydroxylamine?
The InChIKey is OQZVAHOVGVWQFB-JQIJEIRASA-N. The full InChI is InChI=1S/C14H17N7O4/c1-9-8-19(10-2-4-11(5-3-10)21(23)24)6-7-20(9)14(16-22)12-13(15)18-25-17-12/h2-5,9,22H,6-8H2,1H3,(H2,15,18)/b16-14+.
What are the key properties of (NE)-N-[(4-amino-1,2,5-oxadiazol-3-yl)-[2-methyl-4-(4-nitrophenyl)piperazin-1-yl]methylidene]hydroxylamine?
(NE)-N-[(4-amino-1,2,5-oxadiazol-3-yl)-[2-methyl-4-(4-nitrophenyl)piperazin-1-yl]methylidene]hydroxylamine has a molecular weight of 347.34 g/mol, XLogP of 0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(4-amino-1,2,5-oxadiazol-3-yl)-[2-methyl-4-(4-nitrophenyl)piperazin-1-yl]methylidene]hydroxylamine is sourced from PubChem (CID 135821947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).