CID 123310502

C3H4BBrO — CID 123310502

IUPAC—
SMILES[B]C(C)C(=O)Br
InChIInChI=1S/C3H4BBrO/c1-2(4)3(5)6/h2H,1H3
InChIKeyJCLNEAGJNBXNCI-UHFFFAOYSA-N
MW146.78 g/mol
LogP0.88
Rot. Bonds1

About CID 123310502

CID 123310502 (PubChem CID 123310502) has the molecular formula C3H4BBrO and a molecular weight of 146.78 g/mol.

Molecular Properties

Compound NameCID 123310502
PubChem CID123310502
Molecular FormulaC3H4BBrO
Molecular Weight146.78 g/mol
Exact Mass145.95
IUPAC Name—
SMILES[B]C(C)C(=O)Br
InChIInChI=1S/C3H4BBrO/c1-2(4)3(5)6/h2H,1H3
InChIKeyJCLNEAGJNBXNCI-UHFFFAOYSA-N
XLogP0.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.78
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze CID 123310502 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

CID 54145284
CID 54145284
[(2S)-1-bromo-1-oxopropan-2-yl] acetate
CID 18637837
propan-2-yl carbonobromidate
CID 54038908
(2S)-2-formamidopropanoyl bromide
CID 139696812
(2S)-2-bromopropanoic acid
CID 642232
(2R,4S)-2,4-dibromopentan-3-one
CID 7567036
2,3-dibromobut-1-en-1-one
CID 57123988
N-methyl-N-propan-2-ylcarbamoyl bromide
CID 115193360
3-bromo-2-oxobutanoate
CID 23470142
carbonic acid;2-methylpropane
CID 87262286
(2,3-dibromo-5-methylhex-2-enyl) propanoate
CID 91124521
CID 88952438
CID 88952438

Frequently Asked Questions

What is the IUPAC name of CID 123310502?
The IUPAC name of CID 123310502 (CID 123310502) is not available.
What is the SMILES notation for CID 123310502?
The canonical SMILES for CID 123310502 is [B]C(C)C(=O)Br.
What is the InChIKey of CID 123310502?
The InChIKey is JCLNEAGJNBXNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4BBrO/c1-2(4)3(5)6/h2H,1H3.
What are the key properties of CID 123310502?
CID 123310502 has a molecular weight of 146.78 g/mol, XLogP of 0.88, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123310502 is sourced from PubChem (CID 123310502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).