CID 131885829

C9H9ClNaO3 — CID 131885829

IUPAC—
SMILESO=C(O)CCOc1cccc(Cl)c1.[Na]
InChIInChI=1S/C9H9ClO3.Na/c10-7-2-1-3-8(6-7)13-5-4-9(11)12;/h1-3,6H,4-5H2,(H,11,12);
InChIKeySSURXDBOHRQDJB-UHFFFAOYSA-N
MW223.61 g/mol
LogP1.81
Rot. Bonds4

About CID 131885829

CID 131885829 (PubChem CID 131885829) has the molecular formula C9H9ClNaO3 and a molecular weight of 223.61 g/mol.

Molecular Properties

Compound NameCID 131885829
PubChem CID131885829
Molecular FormulaC9H9ClNaO3
Molecular Weight223.61 g/mol
Exact Mass223.01
IUPAC Name—
SMILESO=C(O)CCOc1cccc(Cl)c1.[Na]
InChIInChI=1S/C9H9ClO3.Na/c10-7-2-1-3-8(6-7)13-5-4-9(11)12;/h1-3,6H,4-5H2,(H,11,12);
InChIKeySSURXDBOHRQDJB-UHFFFAOYSA-N
XLogP1.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.61
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze CID 131885829 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

3-(3-chlorophenoxy)propanamide
CID 23512799
4-[3-(3-chlorophenoxy)propyl-methylamino]butanoic acid
CID 119134826
methyl 3-(3-chlorophenoxy)propanoate
CID 28940074
5-[2-(3-chlorophenoxy)ethyl-methylamino]-5-oxopentanoic acid
CID 60954113
3-[3-(chloromethyl)phenoxy]propanoic acid
CID 54044579
5-(3-chlorophenoxy)pentan-2-one
CID 62030286
1-chloro-3-(3-phenoxypropoxy)benzene
CID 60665433
2-[3-(3-chlorophenoxy)propanoyl-methylamino]-2-methylpropanoic acid
CID 62817951
benzyl 4-(3-chlorophenoxy)-2-oxobutanoate
CID 134392581
(2S)-2-[2-(3-chlorophenoxy)ethoxy]propanoic acid
CID 104876454
3-(3-chlorophenoxy)-1-pyrimidin-5-ylpropan-1-one
CID 70414079
manganese;3-phenoxypropanoic acid;zirconium
CID 175105332

Frequently Asked Questions

What is the IUPAC name of CID 131885829?
The IUPAC name of CID 131885829 (CID 131885829) is not available.
What is the SMILES notation for CID 131885829?
The canonical SMILES for CID 131885829 is O=C(O)CCOc1cccc(Cl)c1.[Na].
What is the InChIKey of CID 131885829?
The InChIKey is SSURXDBOHRQDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO3.Na/c10-7-2-1-3-8(6-7)13-5-4-9(11)12;/h1-3,6H,4-5H2,(H,11,12);.
What are the key properties of CID 131885829?
CID 131885829 has a molecular weight of 223.61 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131885829 is sourced from PubChem (CID 131885829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).