(NE)-N-[(4-bromophenyl)-(4-methylpiperazin-1-yl)methylidene]hydroxylamine

C12H16BrN3O — CID 58053624

IUPAC(NE)-N-[(4-bromophenyl)-(4-methylpiperazin-1-yl)methylidene]hydroxylamine
SMILESCN1CCN(/C(=N/O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C12H16BrN3O/c1-15-6-8-16(9-7-15)12(14-17)10-2-4-11(13)5-3-10/h2-5,17H,6-9H2,1H3/b14-12+
InChIKeyJIHANSSLOOGKOC-WYMLVPIESA-N
MW298.18 g/mol
LogP1.83
Rot. Bonds1

About (NE)-N-[(4-bromophenyl)-(4-methylpiperazin-1-yl)methylidene]hydroxylamine

(NE)-N-[(4-bromophenyl)-(4-methylpiperazin-1-yl)methylidene]hydroxylamine (PubChem CID 58053624) has the molecular formula C12H16BrN3O and a molecular weight of 298.18 g/mol. Its IUPAC name is (NE)-N-[(4-bromophenyl)-(4-methylpiperazin-1-yl)methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(4-bromophenyl)-(4-methylpiperazin-1-yl)methylidene]hydroxylamine
PubChem CID58053624
Molecular FormulaC12H16BrN3O
Molecular Weight298.18 g/mol
Exact Mass297.05
IUPAC Name(NE)-N-[(4-bromophenyl)-(4-methylpiperazin-1-yl)methylidene]hydroxylamine
SMILESCN1CCN(/C(=N/O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C12H16BrN3O/c1-15-6-8-16(9-7-15)12(14-17)10-2-4-11(13)5-3-10/h2-5,17H,6-9H2,1H3/b14-12+
InChIKeyJIHANSSLOOGKOC-WYMLVPIESA-N
XLogP1.83
TPSA39.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(4-bromophenyl)-(4-methylpiperazin-1-yl)methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(4-bromophenyl)-(4-methylpiperazin-1-yl)methylidene]hydroxylamine (CID 58053624) is (NE)-N-[(4-bromophenyl)-(4-methylpiperazin-1-yl)methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(4-bromophenyl)-(4-methylpiperazin-1-yl)methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(4-bromophenyl)-(4-methylpiperazin-1-yl)methylidene]hydroxylamine is CN1CCN(/C(=N/O)c2ccc(Br)cc2)CC1.
What is the InChIKey of (NE)-N-[(4-bromophenyl)-(4-methylpiperazin-1-yl)methylidene]hydroxylamine?
The InChIKey is JIHANSSLOOGKOC-WYMLVPIESA-N. The full InChI is InChI=1S/C12H16BrN3O/c1-15-6-8-16(9-7-15)12(14-17)10-2-4-11(13)5-3-10/h2-5,17H,6-9H2,1H3/b14-12+.
What are the key properties of (NE)-N-[(4-bromophenyl)-(4-methylpiperazin-1-yl)methylidene]hydroxylamine?
(NE)-N-[(4-bromophenyl)-(4-methylpiperazin-1-yl)methylidene]hydroxylamine has a molecular weight of 298.18 g/mol, XLogP of 1.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(4-bromophenyl)-(4-methylpiperazin-1-yl)methylidene]hydroxylamine is sourced from PubChem (CID 58053624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).