3-[4-(2-chloroacetyl)phenyl]-2,3-dihydroxypropanamide

C11H12ClNO4 — CID 171868481

IUPAC3-[4-(2-chloroacetyl)phenyl]-2,3-dihydroxypropanamide
SMILESNC(=O)C(O)C(O)c1ccc(C(=O)CCl)cc1
InChIInChI=1S/C11H12ClNO4/c12-5-8(14)6-1-3-7(4-2-6)9(15)10(16)11(13)17/h1-4,9-10,15-16H,5H2,(H2,13,17)
InChIKeyDYBCTFHJLYLJGU-UHFFFAOYSA-N
MW257.67 g/mol
LogP-0.01
Rot. Bonds5

About 3-[4-(2-chloroacetyl)phenyl]-2,3-dihydroxypropanamide

3-[4-(2-chloroacetyl)phenyl]-2,3-dihydroxypropanamide (PubChem CID 171868481) has the molecular formula C11H12ClNO4 and a molecular weight of 257.67 g/mol. Its IUPAC name is 3-[4-(2-chloroacetyl)phenyl]-2,3-dihydroxypropanamide.

Molecular Properties

Compound Name3-[4-(2-chloroacetyl)phenyl]-2,3-dihydroxypropanamide
PubChem CID171868481
Molecular FormulaC11H12ClNO4
Molecular Weight257.67 g/mol
Exact Mass257.05
IUPAC Name3-[4-(2-chloroacetyl)phenyl]-2,3-dihydroxypropanamide
SMILESNC(=O)C(O)C(O)c1ccc(C(=O)CCl)cc1
InChIInChI=1S/C11H12ClNO4/c12-5-8(14)6-1-3-7(4-2-6)9(15)10(16)11(13)17/h1-4,9-10,15-16H,5H2,(H2,13,17)
InChIKeyDYBCTFHJLYLJGU-UHFFFAOYSA-N
XLogP-0.01
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.67
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(3-amino-1,2-dihydroxy-3-oxopropyl)phenyl]-4-oxobutanoic acid
CID 171869115
2,3-dihydroxy-3-[4-(2,2,2-trifluoroacetyl)phenyl]propanamide
CID 171869028
2,3-dihydroxy-3-(4-methylphenyl)propanamide
CID 171867589
2,3-dihydroxy-3-(4-phenylphenyl)propanamide
CID 171868964
2,3-dihydroxy-3-(4-nitrophenyl)propanamide
CID 171868264
[4-(2-chloroacetyl)phenyl] carbamate
CID 118695962
2-amino-1-[4-(4-amino-1,2-dihydroxybutyl)phenyl]ethanone
CID 171881746
3-[4-(2-aminoacetyl)phenyl]-2,3-dihydroxypropanenitrile
CID 171870719
4-[4-(2-aminoacetyl)phenyl]-3,4-dihydroxybutanoic acid
CID 171878164
3-[4-(2-cyanoacetyl)phenyl]-2,3-dihydroxypropanoic acid
CID 170824657
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroxypropanamide
CID 171868354
4-[4-(2-aminoacetyl)phenyl]-3,4-dihydroxybutanenitrile
CID 171901455

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-chloroacetyl)phenyl]-2,3-dihydroxypropanamide?
The IUPAC name of 3-[4-(2-chloroacetyl)phenyl]-2,3-dihydroxypropanamide (CID 171868481) is 3-[4-(2-chloroacetyl)phenyl]-2,3-dihydroxypropanamide.
What is the SMILES notation for 3-[4-(2-chloroacetyl)phenyl]-2,3-dihydroxypropanamide?
The canonical SMILES for 3-[4-(2-chloroacetyl)phenyl]-2,3-dihydroxypropanamide is NC(=O)C(O)C(O)c1ccc(C(=O)CCl)cc1.
What is the InChIKey of 3-[4-(2-chloroacetyl)phenyl]-2,3-dihydroxypropanamide?
The InChIKey is DYBCTFHJLYLJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO4/c12-5-8(14)6-1-3-7(4-2-6)9(15)10(16)11(13)17/h1-4,9-10,15-16H,5H2,(H2,13,17).
What are the key properties of 3-[4-(2-chloroacetyl)phenyl]-2,3-dihydroxypropanamide?
3-[4-(2-chloroacetyl)phenyl]-2,3-dihydroxypropanamide has a molecular weight of 257.67 g/mol, XLogP of -0.01, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-chloroacetyl)phenyl]-2,3-dihydroxypropanamide is sourced from PubChem (CID 171868481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).