4-[chloro(morpholin-4-yl)methyl]benzoic acid

C12H14ClNO3 — CID 174920525

IUPAC4-[chloro(morpholin-4-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(C(Cl)N2CCOCC2)cc1
InChIInChI=1S/C12H14ClNO3/c13-11(14-5-7-17-8-6-14)9-1-3-10(4-2-9)12(15)16/h1-4,11H,5-8H2,(H,15,16)
InChIKeyZWYLYKHYPPRMCN-UHFFFAOYSA-N
MW255.70 g/mol
LogP1.95
Rot. Bonds3

About 4-[chloro(morpholin-4-yl)methyl]benzoic acid

4-[chloro(morpholin-4-yl)methyl]benzoic acid (PubChem CID 174920525) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is 4-[chloro(morpholin-4-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[chloro(morpholin-4-yl)methyl]benzoic acid
PubChem CID174920525
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Name4-[chloro(morpholin-4-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(C(Cl)N2CCOCC2)cc1
InChIInChI=1S/C12H14ClNO3/c13-11(14-5-7-17-8-6-14)9-1-3-10(4-2-9)12(15)16/h1-4,11H,5-8H2,(H,15,16)
InChIKeyZWYLYKHYPPRMCN-UHFFFAOYSA-N
XLogP1.95
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[chloro(morpholin-4-yl)methyl]benzoic acid?
The IUPAC name of 4-[chloro(morpholin-4-yl)methyl]benzoic acid (CID 174920525) is 4-[chloro(morpholin-4-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[chloro(morpholin-4-yl)methyl]benzoic acid?
The canonical SMILES for 4-[chloro(morpholin-4-yl)methyl]benzoic acid is O=C(O)c1ccc(C(Cl)N2CCOCC2)cc1.
What is the InChIKey of 4-[chloro(morpholin-4-yl)methyl]benzoic acid?
The InChIKey is ZWYLYKHYPPRMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c13-11(14-5-7-17-8-6-14)9-1-3-10(4-2-9)12(15)16/h1-4,11H,5-8H2,(H,15,16).
What are the key properties of 4-[chloro(morpholin-4-yl)methyl]benzoic acid?
4-[chloro(morpholin-4-yl)methyl]benzoic acid has a molecular weight of 255.70 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[chloro(morpholin-4-yl)methyl]benzoic acid is sourced from PubChem (CID 174920525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).