CID 91532405

C4H6BClO — CID 91532405

IUPAC—
SMILES[B]C(=O)C(Cl)CC
InChIInChI=1S/C4H6BClO/c1-2-3(6)4(5)7/h3H,2H2,1H3
InChIKeyLWADRNXSXJNIHG-UHFFFAOYSA-N
MW116.36 g/mol
LogP0.70
Rot. Bonds2

About CID 91532405

CID 91532405 (PubChem CID 91532405) has the molecular formula C4H6BClO and a molecular weight of 116.36 g/mol.

Molecular Properties

Compound NameCID 91532405
PubChem CID91532405
Molecular FormulaC4H6BClO
Molecular Weight116.36 g/mol
Exact Mass116.02
IUPAC Name—
SMILES[B]C(=O)C(Cl)CC
InChIInChI=1S/C4H6BClO/c1-2-3(6)4(5)7/h3H,2H2,1H3
InChIKeyLWADRNXSXJNIHG-UHFFFAOYSA-N
XLogP0.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.36
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze CID 91532405 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

2-chlorobutanoate
CID 22062893
3-chloro-2-oxopentanoic acid
CID 87224435
4-chloro-1-hydroxyhexan-3-one
CID 45119147
1,1-dichloropropane;propan-2-one
CID 174776719
benzene;4-chlorohexane-2,3-dione
CID 175219407
2-chloro-N,N-dipropylbutanamide
CID 121204586
5-chloro-2-methylhept-1-ene-3,4-dione
CID 175134675
acetyl 3-chloro-2-oxopentanoate
CID 175241651
ethyl 3,5-dichloro-4-oxoheptanoate
CID 131858141
2-chlorobutanoic acid;ethyl acetate
CID 161175500
prop-2-ynyl 2-chlorobutanoate
CID 527679
CID 22966943
CID 22966943

Frequently Asked Questions

What is the IUPAC name of CID 91532405?
The IUPAC name of CID 91532405 (CID 91532405) is not available.
What is the SMILES notation for CID 91532405?
The canonical SMILES for CID 91532405 is [B]C(=O)C(Cl)CC.
What is the InChIKey of CID 91532405?
The InChIKey is LWADRNXSXJNIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6BClO/c1-2-3(6)4(5)7/h3H,2H2,1H3.
What are the key properties of CID 91532405?
CID 91532405 has a molecular weight of 116.36 g/mol, XLogP of 0.70, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91532405 is sourced from PubChem (CID 91532405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).