(3S)-4-bromodiazetidin-3-ol

C2H5BrN2O — CID 174114559

IUPAC(3S)-4-bromodiazetidin-3-ol
SMILESO[C@@H]1NNC1Br
InChIInChI=1S/C2H5BrN2O/c3-1-2(6)5-4-1/h1-2,4-6H/t1?,2-/m0/s1
InChIKeyMGYQTNXRCAWYNN-ASHVXDOASA-N
MW152.98 g/mol
LogP-0.87
Rot. Bonds

About (3S)-4-bromodiazetidin-3-ol

(3S)-4-bromodiazetidin-3-ol (PubChem CID 174114559) has the molecular formula C2H5BrN2O and a molecular weight of 152.98 g/mol. Its IUPAC name is (3S)-4-bromodiazetidin-3-ol.

Molecular Properties

Compound Name(3S)-4-bromodiazetidin-3-ol
PubChem CID174114559
Molecular FormulaC2H5BrN2O
Molecular Weight152.98 g/mol
Exact Mass151.96
IUPAC Name(3S)-4-bromodiazetidin-3-ol
SMILESO[C@@H]1NNC1Br
InChIInChI=1S/C2H5BrN2O/c3-1-2(6)5-4-1/h1-2,4-6H/t1?,2-/m0/s1
InChIKeyMGYQTNXRCAWYNN-ASHVXDOASA-N
XLogP-0.87
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.98
LogP ≤ 5-0.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze (3S)-4-bromodiazetidin-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,5-dibromopyrazolidin-3-amine
CID 170906375
1,3-diazetidin-2-ol
CID 153343203
5-bromo-1,2,4-triazolidin-3-ol
CID 170906450
5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ol
CID 170906454
methyl 3-bromo-5-cyclopropylpyrazolidine-4-carboxylate
CID 170906172
(3S,4S)-4-bromopyrrolidin-3-ol
CID 67334722
2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-d]pyrimidin-4-ol
CID 101060487
5,6-dibromopiperazine-2,3-dione
CID 175346621
5,6-dihydroxy-1,2,4-triazinan-3-one
CID 55286131
(3R,4R)-3,4-dihydroxypyrrolidine-2,5-dione
CID 126575623
3-azabicyclo[3.1.1]heptane-2,4-diol
CID 176808697
cis-(2S,5R)-2,3,4,5,6-pentahydroxycyclohexan-1-one
CID 58392006

Frequently Asked Questions

What is the IUPAC name of (3S)-4-bromodiazetidin-3-ol?
The IUPAC name of (3S)-4-bromodiazetidin-3-ol (CID 174114559) is (3S)-4-bromodiazetidin-3-ol.
What is the SMILES notation for (3S)-4-bromodiazetidin-3-ol?
The canonical SMILES for (3S)-4-bromodiazetidin-3-ol is O[C@@H]1NNC1Br.
What is the InChIKey of (3S)-4-bromodiazetidin-3-ol?
The InChIKey is MGYQTNXRCAWYNN-ASHVXDOASA-N. The full InChI is InChI=1S/C2H5BrN2O/c3-1-2(6)5-4-1/h1-2,4-6H/t1?,2-/m0/s1.
What are the key properties of (3S)-4-bromodiazetidin-3-ol?
(3S)-4-bromodiazetidin-3-ol has a molecular weight of 152.98 g/mol, XLogP of -0.87, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-bromodiazetidin-3-ol is sourced from PubChem (CID 174114559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).