(2-bromophenyl)methyl-dihydroxy-(3-hydroxyazetidin-1-yl)azanium

C10H14BrN2O3+ — CID 163421471

IUPAC(2-bromophenyl)methyl-dihydroxy-(3-hydroxyazetidin-1-yl)azanium
SMILESOC1CN([N+](O)(O)Cc2ccccc2Br)C1
InChIInChI=1S/C10H14BrN2O3/c11-10-4-2-1-3-8(10)7-13(15,16)12-5-9(14)6-12/h1-4,9,14-16H,5-7H2/q+1
InChIKeyZGZYEQNOWJHNQG-UHFFFAOYSA-N
MW290.14 g/mol
LogP1.14
Rot. Bonds3

About (2-bromophenyl)methyl-dihydroxy-(3-hydroxyazetidin-1-yl)azanium

(2-bromophenyl)methyl-dihydroxy-(3-hydroxyazetidin-1-yl)azanium (PubChem CID 163421471) has the molecular formula C10H14BrN2O3+ and a molecular weight of 290.14 g/mol. Its IUPAC name is (2-bromophenyl)methyl-dihydroxy-(3-hydroxyazetidin-1-yl)azanium.

Molecular Properties

Compound Name(2-bromophenyl)methyl-dihydroxy-(3-hydroxyazetidin-1-yl)azanium
PubChem CID163421471
Molecular FormulaC10H14BrN2O3+
Molecular Weight290.14 g/mol
Exact Mass289.02
IUPAC Name(2-bromophenyl)methyl-dihydroxy-(3-hydroxyazetidin-1-yl)azanium
SMILESOC1CN([N+](O)(O)Cc2ccccc2Br)C1
InChIInChI=1S/C10H14BrN2O3/c11-10-4-2-1-3-8(10)7-13(15,16)12-5-9(14)6-12/h1-4,9,14-16H,5-7H2/q+1
InChIKeyZGZYEQNOWJHNQG-UHFFFAOYSA-N
XLogP1.14
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.14
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-bromophenyl)-1-(3-hydroxyazetidin-1-yl)ethanone
CID 112536344
1-[(2-bromophenyl)methyl]pyrrolidine-3,4-diol
CID 106672210
2-[(2-bromophenyl)methyl]-1,3-dioxolane
CID 2756954
3-[(2-bromophenyl)methyl]-2-methylcyclopentan-1-ol
CID 64907505
3-[2-(2-bromophenyl)ethyl]-3,6-diazabicyclo[3.1.1]heptane
CID 84812065
2-[(2-bromophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ol
CID 117154445
(2-bromophenyl)methyl-ethyl-dimethylazanium chloride
CID 22493042
3-[(2-bromophenyl)methyl]oxan-4-ol
CID 106471230
1-[(2-bromophenyl)methyl]-4-methylpyrrolidin-3-amine
CID 103575185
3-[(2-bromophenyl)methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-6-ol
CID 117148892
3-[2-(2-bromophenyl)ethyl]-3-azabicyclo[3.1.0]hexane
CID 83825905
3-[(2-bromophenyl)methoxy]-2-methoxycyclobutan-1-ol
CID 104673747

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)methyl-dihydroxy-(3-hydroxyazetidin-1-yl)azanium?
The IUPAC name of (2-bromophenyl)methyl-dihydroxy-(3-hydroxyazetidin-1-yl)azanium (CID 163421471) is (2-bromophenyl)methyl-dihydroxy-(3-hydroxyazetidin-1-yl)azanium.
What is the SMILES notation for (2-bromophenyl)methyl-dihydroxy-(3-hydroxyazetidin-1-yl)azanium?
The canonical SMILES for (2-bromophenyl)methyl-dihydroxy-(3-hydroxyazetidin-1-yl)azanium is OC1CN([N+](O)(O)Cc2ccccc2Br)C1.
What is the InChIKey of (2-bromophenyl)methyl-dihydroxy-(3-hydroxyazetidin-1-yl)azanium?
The InChIKey is ZGZYEQNOWJHNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN2O3/c11-10-4-2-1-3-8(10)7-13(15,16)12-5-9(14)6-12/h1-4,9,14-16H,5-7H2/q+1.
What are the key properties of (2-bromophenyl)methyl-dihydroxy-(3-hydroxyazetidin-1-yl)azanium?
(2-bromophenyl)methyl-dihydroxy-(3-hydroxyazetidin-1-yl)azanium has a molecular weight of 290.14 g/mol, XLogP of 1.14, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)methyl-dihydroxy-(3-hydroxyazetidin-1-yl)azanium is sourced from PubChem (CID 163421471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).