3-(3-amino-1,2-dihydroxypropyl)-4-chlorobenzoic acid

C10H12ClNO4 — CID 170828286

IUPAC3-(3-amino-1,2-dihydroxypropyl)-4-chlorobenzoic acid
SMILESNCC(O)C(O)c1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C10H12ClNO4/c11-7-2-1-5(10(15)16)3-6(7)9(14)8(13)4-12/h1-3,8-9,13-14H,4,12H2,(H,15,16)
InChIKeyKLKMIKUIZMKFBJ-UHFFFAOYSA-N
MW245.66 g/mol
LogP0.39
Rot. Bonds4

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

3-(3-amino-1,2-dihydroxypropyl)-4-chlorobenzoic acid (PubChem CID 170828286) has the molecular formula C10H12ClNO4 and a molecular weight of 245.66 g/mol. Its IUPAC name is 3-(3-amino-1,2-dihydroxypropyl)-4-chlorobenzoic acid.

Molecular Properties

Compound Name3-(3-amino-1,2-dihydroxypropyl)-4-chlorobenzoic acid
PubChem CID170828286
Molecular FormulaC10H12ClNO4
Molecular Weight245.66 g/mol
Exact Mass245.05
IUPAC Name3-(3-amino-1,2-dihydroxypropyl)-4-chlorobenzoic acid
SMILESNCC(O)C(O)c1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C10H12ClNO4/c11-7-2-1-5(10(15)16)3-6(7)9(14)8(13)4-12/h1-3,8-9,13-14H,4,12H2,(H,15,16)
InChIKeyKLKMIKUIZMKFBJ-UHFFFAOYSA-N
XLogP0.39
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.66
LogP ≤ 50.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-amino-1,2-dihydroxybutyl)-4-chlorobenzoic acid
CID 171881520
3-(3-amino-1,2-dihydroxypropyl)-4-hydroxybenzoic acid
CID 170828381
3-(3-amino-1,2-dihydroxy-3-oxopropyl)-4-chlorobenzoic acid
CID 171868426
4-amino-3-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid
CID 170820335
3-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-chlorobenzoic acid
CID 66511591
3-(3-amino-1,2-dihydroxypropyl)-5-chlorobenzoic acid
CID 170828294
4-(3-amino-1,2-dihydroxypropyl)-2-chloro-5-fluorobenzoic acid
CID 170828597
4-(2-carboxy-1,2-dihydroxyethyl)-3-chlorobenzoic acid
CID 170824222
3-amino-1-(2,3-dichlorophenyl)propane-1,2-diol
CID 170827625
4-hydroxy-3-(1,2,3-trihydroxypropyl)benzoic acid
CID 170818202
2-(1,2,3-trihydroxypropyl)terephthalic acid
CID 170818688
1-[3-(3-amino-1,2-dihydroxypropyl)-4-fluorophenyl]ethanone
CID 170828348

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-1,2-dihydroxypropyl)-4-chlorobenzoic acid?
The IUPAC name of 3-(3-amino-1,2-dihydroxypropyl)-4-chlorobenzoic acid (CID 170828286) is 3-(3-amino-1,2-dihydroxypropyl)-4-chlorobenzoic acid.
What is the SMILES notation for 3-(3-amino-1,2-dihydroxypropyl)-4-chlorobenzoic acid?
The canonical SMILES for 3-(3-amino-1,2-dihydroxypropyl)-4-chlorobenzoic acid is NCC(O)C(O)c1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 3-(3-amino-1,2-dihydroxypropyl)-4-chlorobenzoic acid?
The InChIKey is KLKMIKUIZMKFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO4/c11-7-2-1-5(10(15)16)3-6(7)9(14)8(13)4-12/h1-3,8-9,13-14H,4,12H2,(H,15,16).
What are the key properties of 3-(3-amino-1,2-dihydroxypropyl)-4-chlorobenzoic acid?
3-(3-amino-1,2-dihydroxypropyl)-4-chlorobenzoic acid has a molecular weight of 245.66 g/mol, XLogP of 0.39, 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-dihydroxypropyl)-4-chlorobenzoic acid is sourced from PubChem (CID 170828286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).