3-(3-amino-1,2-dihydroxy-3-oxopropyl)-4-chlorobenzoic acid

C10H10ClNO5 — CID 171868426

IUPAC3-(3-amino-1,2-dihydroxy-3-oxopropyl)-4-chlorobenzoic acid
SMILESNC(=O)C(O)C(O)c1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C10H10ClNO5/c11-6-2-1-4(10(16)17)3-5(6)7(13)8(14)9(12)15/h1-3,7-8,13-14H,(H2,12,15)(H,16,17)
InChIKeyBGCVGFBCUNVEEX-UHFFFAOYSA-N
MW259.64 g/mol
LogP-0.08
Rot. Bonds4

About 3-(3-amino-1,2-dihydroxy-3-oxopropyl)-4-chlorobenzoic acid

3-(3-amino-1,2-dihydroxy-3-oxopropyl)-4-chlorobenzoic acid (PubChem CID 171868426) has the molecular formula C10H10ClNO5 and a molecular weight of 259.64 g/mol. Its IUPAC name is 3-(3-amino-1,2-dihydroxy-3-oxopropyl)-4-chlorobenzoic acid.

Molecular Properties

Compound Name3-(3-amino-1,2-dihydroxy-3-oxopropyl)-4-chlorobenzoic acid
PubChem CID171868426
Molecular FormulaC10H10ClNO5
Molecular Weight259.64 g/mol
Exact Mass259.02
IUPAC Name3-(3-amino-1,2-dihydroxy-3-oxopropyl)-4-chlorobenzoic acid
SMILESNC(=O)C(O)C(O)c1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C10H10ClNO5/c11-6-2-1-4(10(16)17)3-5(6)7(13)8(14)9(12)15/h1-3,7-8,13-14H,(H2,12,15)(H,16,17)
InChIKeyBGCVGFBCUNVEEX-UHFFFAOYSA-N
XLogP-0.08
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.64
LogP ≤ 5-0.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-amino-1,2-dihydroxy-3-oxopropyl)-4-hydroxybenzoic acid
CID 171868523
3-(3-amino-1,2-dihydroxypropyl)-4-chlorobenzoic acid
CID 170828286
3-(4-amino-1,2-dihydroxybutyl)-4-chlorobenzoic acid
CID 171881520
4-(2-carboxy-1,2-dihydroxyethyl)-3-chlorobenzoic acid
CID 170824222
3-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-chlorobenzoic acid
CID 66511591
3-(4-amino-2,3-dichlorophenyl)-2,3-dihydroxypropanamide
CID 171868242
3-(2-amino-5-fluorophenyl)-2,3-dihydroxypropanamide
CID 171867868
3-(5-chloro-2-hydroxyphenyl)-2,3-dihydroxypropanamide
CID 171867764
3-bromo-4-chlorobenzamide;3-bromo-4-chlorobenzoic acid
CID 161088478
3-(2-chlorothiophen-3-yl)-2,3-dihydroxypropanamide
CID 171867560
4-chloro-3-fluorobenzoic acid
CID 2736536
4-amino-3-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid
CID 170820335

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-1,2-dihydroxy-3-oxopropyl)-4-chlorobenzoic acid?
The IUPAC name of 3-(3-amino-1,2-dihydroxy-3-oxopropyl)-4-chlorobenzoic acid (CID 171868426) is 3-(3-amino-1,2-dihydroxy-3-oxopropyl)-4-chlorobenzoic acid.
What is the SMILES notation for 3-(3-amino-1,2-dihydroxy-3-oxopropyl)-4-chlorobenzoic acid?
The canonical SMILES for 3-(3-amino-1,2-dihydroxy-3-oxopropyl)-4-chlorobenzoic acid is NC(=O)C(O)C(O)c1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 3-(3-amino-1,2-dihydroxy-3-oxopropyl)-4-chlorobenzoic acid?
The InChIKey is BGCVGFBCUNVEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO5/c11-6-2-1-4(10(16)17)3-5(6)7(13)8(14)9(12)15/h1-3,7-8,13-14H,(H2,12,15)(H,16,17).
What are the key properties of 3-(3-amino-1,2-dihydroxy-3-oxopropyl)-4-chlorobenzoic acid?
3-(3-amino-1,2-dihydroxy-3-oxopropyl)-4-chlorobenzoic acid has a molecular weight of 259.64 g/mol, XLogP of -0.08, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-1,2-dihydroxy-3-oxopropyl)-4-chlorobenzoic acid is sourced from PubChem (CID 171868426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).