3-(3-acetamido-1,2-dihydroxypropyl)-2-chlorobenzoic acid

C12H14ClNO5 — CID 170830322

IUPAC3-(3-acetamido-1,2-dihydroxypropyl)-2-chlorobenzoic acid
SMILESCC(=O)NCC(O)C(O)c1cccc(C(=O)O)c1Cl
InChIInChI=1S/C12H14ClNO5/c1-6(15)14-5-9(16)11(17)7-3-2-4-8(10(7)13)12(18)19/h2-4,9,11,16-17H,5H2,1H3,(H,14,15)(H,18,19)
InChIKeyAESCNHNFJWINGB-UHFFFAOYSA-N
MW287.70 g/mol
LogP0.57
Rot. Bonds5

About 3-(3-acetamido-1,2-dihydroxypropyl)-2-chlorobenzoic acid

3-(3-acetamido-1,2-dihydroxypropyl)-2-chlorobenzoic acid (PubChem CID 170830322) has the molecular formula C12H14ClNO5 and a molecular weight of 287.70 g/mol. Its IUPAC name is 3-(3-acetamido-1,2-dihydroxypropyl)-2-chlorobenzoic acid.

Molecular Properties

Compound Name3-(3-acetamido-1,2-dihydroxypropyl)-2-chlorobenzoic acid
PubChem CID170830322
Molecular FormulaC12H14ClNO5
Molecular Weight287.70 g/mol
Exact Mass287.06
IUPAC Name3-(3-acetamido-1,2-dihydroxypropyl)-2-chlorobenzoic acid
SMILESCC(=O)NCC(O)C(O)c1cccc(C(=O)O)c1Cl
InChIInChI=1S/C12H14ClNO5/c1-6(15)14-5-9(16)11(17)7-3-2-4-8(10(7)13)12(18)19/h2-4,9,11,16-17H,5H2,1H3,(H,14,15)(H,18,19)
InChIKeyAESCNHNFJWINGB-UHFFFAOYSA-N
XLogP0.57
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.70
LogP ≤ 50.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-acetamido-1,2-dihydroxypropyl)-2-fluorobenzoic acid
CID 170830326
3-(3-acetamido-1,2-dihydroxypropyl)-2-methoxybenzoic acid
CID 170830664
N-[3-[2-chloro-3-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]acetamide
CID 170831311
2-[2-(3-acetamido-1,2-dihydroxypropyl)phenyl]acetic acid
CID 170830367
methyl 3-(3-acetamido-1,2-dihydroxypropyl)-2-fluorobenzoate
CID 170830610
4-(3-acetamido-1,2-dihydroxypropyl)-2-chloro-5-fluorobenzoic acid
CID 170830634
N-[3-(2,3-difluorophenyl)-2,3-dihydroxypropyl]acetamide
CID 170829633
N-[2,3-dihydroxy-3-(2-phenylphenyl)propyl]acetamide
CID 170830860
N-[2,3-dihydroxy-3-(2-methylsulfanylphenyl)propyl]acetamide
CID 170829588
N-[2,3-dihydroxy-3-[2-(2-oxopropyl)phenyl]propyl]acetamide
CID 170830402
4-(3-acetamido-1,2-dihydroxypropyl)-2,5-difluorobenzoic acid
CID 170830635
N-[2,3-dihydroxy-3-[3-(hydroxymethyl)-2-methylphenyl]propyl]acetamide
CID 170830007

Frequently Asked Questions

What is the IUPAC name of 3-(3-acetamido-1,2-dihydroxypropyl)-2-chlorobenzoic acid?
The IUPAC name of 3-(3-acetamido-1,2-dihydroxypropyl)-2-chlorobenzoic acid (CID 170830322) is 3-(3-acetamido-1,2-dihydroxypropyl)-2-chlorobenzoic acid.
What is the SMILES notation for 3-(3-acetamido-1,2-dihydroxypropyl)-2-chlorobenzoic acid?
The canonical SMILES for 3-(3-acetamido-1,2-dihydroxypropyl)-2-chlorobenzoic acid is CC(=O)NCC(O)C(O)c1cccc(C(=O)O)c1Cl.
What is the InChIKey of 3-(3-acetamido-1,2-dihydroxypropyl)-2-chlorobenzoic acid?
The InChIKey is AESCNHNFJWINGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO5/c1-6(15)14-5-9(16)11(17)7-3-2-4-8(10(7)13)12(18)19/h2-4,9,11,16-17H,5H2,1H3,(H,14,15)(H,18,19).
What are the key properties of 3-(3-acetamido-1,2-dihydroxypropyl)-2-chlorobenzoic acid?
3-(3-acetamido-1,2-dihydroxypropyl)-2-chlorobenzoic acid has a molecular weight of 287.70 g/mol, XLogP of 0.57, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-acetamido-1,2-dihydroxypropyl)-2-chlorobenzoic acid is sourced from PubChem (CID 170830322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).