N-[(2S)-2-[(2-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-ylidene]hydroxylamine

C15H21N2O2+ — CID 1391256

IUPACN-[(2S)-2-[(2-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-ylidene]hydroxylamine
SMILESCOc1ccccc1C[C@H]1C(=NO)C2CC[NH+]1CC2
InChIInChI=1S/C15H20N2O2/c1-19-14-5-3-2-4-12(14)10-13-15(16-18)11-6-8-17(13)9-7-11/h2-5,11,13,18H,6-10H2,1H3/p+1/t13-/m0/s1
InChIKeyZJKDSJQSAHGPTC-ZDUSSCGKSA-O
MW261.34 g/mol
LogP0.75
Rot. Bonds3

About N-[(2S)-2-[(2-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-ylidene]hydroxylamine

N-[(2S)-2-[(2-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-ylidene]hydroxylamine (PubChem CID 1391256) has the molecular formula C15H21N2O2+ and a molecular weight of 261.34 g/mol. Its IUPAC name is N-[(2S)-2-[(2-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-ylidene]hydroxylamine.

Molecular Properties

Compound NameN-[(2S)-2-[(2-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-ylidene]hydroxylamine
PubChem CID1391256
Molecular FormulaC15H21N2O2+
Molecular Weight261.34 g/mol
Exact Mass261.16
IUPAC NameN-[(2S)-2-[(2-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-ylidene]hydroxylamine
SMILESCOc1ccccc1C[C@H]1C(=NO)C2CC[NH+]1CC2
InChIInChI=1S/C15H20N2O2/c1-19-14-5-3-2-4-12(14)10-13-15(16-18)11-6-8-17(13)9-7-11/h2-5,11,13,18H,6-10H2,1H3/p+1/t13-/m0/s1
InChIKeyZJKDSJQSAHGPTC-ZDUSSCGKSA-O
XLogP0.75
TPSA46.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 N-[(2S)-2-[(2-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-ylidene]hydroxylamine?
The IUPAC name of N-[(2S)-2-[(2-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-ylidene]hydroxylamine (CID 1391256) is N-[(2S)-2-[(2-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-ylidene]hydroxylamine.
What is the SMILES notation for N-[(2S)-2-[(2-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-ylidene]hydroxylamine?
The canonical SMILES for N-[(2S)-2-[(2-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-ylidene]hydroxylamine is COc1ccccc1C[C@H]1C(=NO)C2CC[NH+]1CC2.
What is the InChIKey of N-[(2S)-2-[(2-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-ylidene]hydroxylamine?
The InChIKey is ZJKDSJQSAHGPTC-ZDUSSCGKSA-O. The full InChI is InChI=1S/C15H20N2O2/c1-19-14-5-3-2-4-12(14)10-13-15(16-18)11-6-8-17(13)9-7-11/h2-5,11,13,18H,6-10H2,1H3/p+1/t13-/m0/s1.
What are the key properties of N-[(2S)-2-[(2-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-ylidene]hydroxylamine?
N-[(2S)-2-[(2-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-ylidene]hydroxylamine has a molecular weight of 261.34 g/mol, XLogP of 0.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[(2-methoxyphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-ylidene]hydroxylamine is sourced from PubChem (CID 1391256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).