(NE)-N-[(4-amino-1,2,5-oxadiazol-3-yl)-[(2R)-4-(4-chloro-2-nitrophenyl)-2-methylpiperazin-1-yl]methylidene]hydroxylamine

C14H16ClN7O4 — CID 135938349

IUPAC(NE)-N-[(4-amino-1,2,5-oxadiazol-3-yl)-[(2R)-4-(4-chloro-2-nitrophenyl)-2-methylpiperazin-1-yl]methylidene]hydroxylamine
SMILESC[C@@H]1CN(c2ccc(Cl)cc2[N+](=O)[O-])CCN1/C(=N/O)c1nonc1N
InChIInChI=1S/C14H16ClN7O4/c1-8-7-20(10-3-2-9(15)6-11(10)22(24)25)4-5-21(8)14(17-23)12-13(16)19-26-18-12/h2-3,6,8,23H,4-5,7H2,1H3,(H2,16,19)/b17-14+/t8-/m1/s1
InChIKeyNNRKAJUUXFMTHC-GERUYDHFSA-N
MW381.78 g/mol
LogP1.56
Rot. Bonds3

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

(NE)-N-[(4-amino-1,2,5-oxadiazol-3-yl)-[(2R)-4-(4-chloro-2-nitrophenyl)-2-methylpiperazin-1-yl]methylidene]hydroxylamine (PubChem CID 135938349) has the molecular formula C14H16ClN7O4 and a molecular weight of 381.78 g/mol. Its IUPAC name is (NE)-N-[(4-amino-1,2,5-oxadiazol-3-yl)-[(2R)-4-(4-chloro-2-nitrophenyl)-2-methylpiperazin-1-yl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(4-amino-1,2,5-oxadiazol-3-yl)-[(2R)-4-(4-chloro-2-nitrophenyl)-2-methylpiperazin-1-yl]methylidene]hydroxylamine
PubChem CID135938349
Molecular FormulaC14H16ClN7O4
Molecular Weight381.78 g/mol
Exact Mass381.10
IUPAC Name(NE)-N-[(4-amino-1,2,5-oxadiazol-3-yl)-[(2R)-4-(4-chloro-2-nitrophenyl)-2-methylpiperazin-1-yl]methylidene]hydroxylamine
SMILESC[C@@H]1CN(c2ccc(Cl)cc2[N+](=O)[O-])CCN1/C(=N/O)c1nonc1N
InChIInChI=1S/C14H16ClN7O4/c1-8-7-20(10-3-2-9(15)6-11(10)22(24)25)4-5-21(8)14(17-23)12-13(16)19-26-18-12/h2-3,6,8,23H,4-5,7H2,1H3,(H2,16,19)/b17-14+/t8-/m1/s1
InChIKeyNNRKAJUUXFMTHC-GERUYDHFSA-N
XLogP1.56
TPSA147.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.78
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(NZ)-N-[(4-amino-1,2,5-oxadiazol-3-yl)-[4-(4-chloro-2-nitrophenyl)-2-methylpiperazin-1-yl]methylidene]hydroxylamine
CID 135641491
(NE)-N-[(4-amino-1,2,5-oxadiazol-3-yl)-[2-methyl-4-(4-nitrophenyl)piperazin-1-yl]methylidene]hydroxylamine
CID 135821947
[(2R)-4-(4-chloro-2-nitrophenyl)-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 7283234
(3R)-1-(4-chloro-2-nitrophenyl)-3-methylpiperazin-4-ium
CID 7070875
1,4-bis(4-chloro-2-nitrophenyl)piperazine
CID 3930844
1-(4-chloro-2-nitrophenyl)-4-methylpiperidin-3-ol
CID 103896080
(3R)-1-(4-chloro-2-nitrophenyl)-3-methylpiperazine
CID 7070876
(NZ)-N-[(4-amino-1,2,5-oxadiazol-3-yl)-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]methylidene]hydroxylamine
CID 135411622
1,4-bis(4-chloro-2-nitrophenyl)-1,4-diazepane
CID 3094079
1-[1-(4-chloro-2-nitrophenyl)pyrrolidin-3-yl]ethanamine
CID 58056236
2-[1-(4-chloro-2-nitrophenyl)pyrrolidin-3-yl]ethanamine
CID 66667300
1-(4-chloro-2-nitrophenyl)piperidine
CID 160686778

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(4-amino-1,2,5-oxadiazol-3-yl)-[(2R)-4-(4-chloro-2-nitrophenyl)-2-methylpiperazin-1-yl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(4-amino-1,2,5-oxadiazol-3-yl)-[(2R)-4-(4-chloro-2-nitrophenyl)-2-methylpiperazin-1-yl]methylidene]hydroxylamine (CID 135938349) is (NE)-N-[(4-amino-1,2,5-oxadiazol-3-yl)-[(2R)-4-(4-chloro-2-nitrophenyl)-2-methylpiperazin-1-yl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(4-amino-1,2,5-oxadiazol-3-yl)-[(2R)-4-(4-chloro-2-nitrophenyl)-2-methylpiperazin-1-yl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(4-amino-1,2,5-oxadiazol-3-yl)-[(2R)-4-(4-chloro-2-nitrophenyl)-2-methylpiperazin-1-yl]methylidene]hydroxylamine is C[C@@H]1CN(c2ccc(Cl)cc2[N+](=O)[O-])CCN1/C(=N/O)c1nonc1N.
What is the InChIKey of (NE)-N-[(4-amino-1,2,5-oxadiazol-3-yl)-[(2R)-4-(4-chloro-2-nitrophenyl)-2-methylpiperazin-1-yl]methylidene]hydroxylamine?
The InChIKey is NNRKAJUUXFMTHC-GERUYDHFSA-N. The full InChI is InChI=1S/C14H16ClN7O4/c1-8-7-20(10-3-2-9(15)6-11(10)22(24)25)4-5-21(8)14(17-23)12-13(16)19-26-18-12/h2-3,6,8,23H,4-5,7H2,1H3,(H2,16,19)/b17-14+/t8-/m1/s1.
What are the key properties of (NE)-N-[(4-amino-1,2,5-oxadiazol-3-yl)-[(2R)-4-(4-chloro-2-nitrophenyl)-2-methylpiperazin-1-yl]methylidene]hydroxylamine?
(NE)-N-[(4-amino-1,2,5-oxadiazol-3-yl)-[(2R)-4-(4-chloro-2-nitrophenyl)-2-methylpiperazin-1-yl]methylidene]hydroxylamine has a molecular weight of 381.78 g/mol, XLogP of 1.56, 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)-[(2R)-4-(4-chloro-2-nitrophenyl)-2-methylpiperazin-1-yl]methylidene]hydroxylamine is sourced from PubChem (CID 135938349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).