(NZ)-N-[(1S,3R,4R)-3-[4-(4-nitrophenyl)piperazin-1-yl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine

C17H22N4O3 — CID 51682555

IUPAC(NZ)-N-[(1S,3R,4R)-3-[4-(4-nitrophenyl)piperazin-1-yl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine
SMILESO=[N+]([O-])c1ccc(N2CCN([C@H]3/C(=N\O)[C@H]4CC[C@@H]3C4)CC2)cc1
InChIInChI=1S/C17H22N4O3/c22-18-16-12-1-2-13(11-12)17(16)20-9-7-19(8-10-20)14-3-5-15(6-4-14)21(23)24/h3-6,12-13,17,22H,1-2,7-11H2/b18-16-/t12-,13+,17+/m0/s1
InChIKeyZCCKXNDQPASUOS-ZXYMDOCFSA-N
MW330.39 g/mol
LogP2.35
Rot. Bonds3

About (NZ)-N-[(1S,3R,4R)-3-[4-(4-nitrophenyl)piperazin-1-yl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine

(NZ)-N-[(1S,3R,4R)-3-[4-(4-nitrophenyl)piperazin-1-yl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine (PubChem CID 51682555) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is (NZ)-N-[(1S,3R,4R)-3-[4-(4-nitrophenyl)piperazin-1-yl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine.

Molecular Properties

Compound Name(NZ)-N-[(1S,3R,4R)-3-[4-(4-nitrophenyl)piperazin-1-yl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine
PubChem CID51682555
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name(NZ)-N-[(1S,3R,4R)-3-[4-(4-nitrophenyl)piperazin-1-yl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine
SMILESO=[N+]([O-])c1ccc(N2CCN([C@H]3/C(=N\O)[C@H]4CC[C@@H]3C4)CC2)cc1
InChIInChI=1S/C17H22N4O3/c22-18-16-12-1-2-13(11-12)17(16)20-9-7-19(8-10-20)14-3-5-15(6-4-14)21(23)24/h3-6,12-13,17,22H,1-2,7-11H2/b18-16-/t12-,13+,17+/m0/s1
InChIKeyZCCKXNDQPASUOS-ZXYMDOCFSA-N
XLogP2.35
TPSA82.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

4-[4-[(1R,2R,3E,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]phenol
CID 98156064
1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-(4-nitrophenyl)piperazine
CID 98109734
1-(4-methylcyclohexyl)-4-(4-nitrophenyl)piperazine
CID 2846428
1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
CID 12668784
1-(1-ethylpiperidin-4-yl)-4-(4-nitrophenyl)piperazine
CID 30983093
N-methyl-1-(4-nitrophenyl)piperidine-4-carboxamide
CID 47131082
1-(4-nitrophenyl)piperidin-4-amine
CID 12050747
ethane;2-[1-(4-nitrophenyl)piperidin-4-yl]propan-2-ol
CID 145201437
1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(4-nitrophenyl)piperazine
CID 25336331
ethane;methanol;4-(4-nitrophenyl)morpholine
CID 177318557
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 11918868
1-(4-methylphenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 154576516

Frequently Asked Questions

What is the IUPAC name of (NZ)-N-[(1S,3R,4R)-3-[4-(4-nitrophenyl)piperazin-1-yl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine?
The IUPAC name of (NZ)-N-[(1S,3R,4R)-3-[4-(4-nitrophenyl)piperazin-1-yl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine (CID 51682555) is (NZ)-N-[(1S,3R,4R)-3-[4-(4-nitrophenyl)piperazin-1-yl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine.
What is the SMILES notation for (NZ)-N-[(1S,3R,4R)-3-[4-(4-nitrophenyl)piperazin-1-yl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine?
The canonical SMILES for (NZ)-N-[(1S,3R,4R)-3-[4-(4-nitrophenyl)piperazin-1-yl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine is O=[N+]([O-])c1ccc(N2CCN([C@H]3/C(=N\O)[C@H]4CC[C@@H]3C4)CC2)cc1.
What is the InChIKey of (NZ)-N-[(1S,3R,4R)-3-[4-(4-nitrophenyl)piperazin-1-yl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine?
The InChIKey is ZCCKXNDQPASUOS-ZXYMDOCFSA-N. The full InChI is InChI=1S/C17H22N4O3/c22-18-16-12-1-2-13(11-12)17(16)20-9-7-19(8-10-20)14-3-5-15(6-4-14)21(23)24/h3-6,12-13,17,22H,1-2,7-11H2/b18-16-/t12-,13+,17+/m0/s1.
What are the key properties of (NZ)-N-[(1S,3R,4R)-3-[4-(4-nitrophenyl)piperazin-1-yl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine?
(NZ)-N-[(1S,3R,4R)-3-[4-(4-nitrophenyl)piperazin-1-yl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine has a molecular weight of 330.39 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[(1S,3R,4R)-3-[4-(4-nitrophenyl)piperazin-1-yl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine is sourced from PubChem (CID 51682555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).