5-chloro-2-[(3-chloro-2-hydroxypropyl)amino]benzoic acid

C10H11Cl2NO3 — CID 168640956

IUPAC5-chloro-2-[(3-chloro-2-hydroxypropyl)amino]benzoic acid
SMILESO=C(O)c1cc(Cl)ccc1NCC(O)CCl
InChIInChI=1S/C10H11Cl2NO3/c11-4-7(14)5-13-9-2-1-6(12)3-8(9)10(15)16/h1-3,7,13-14H,4-5H2,(H,15,16)
InChIKeyYXYVSNGOAGSUNB-UHFFFAOYSA-N
MW264.11 g/mol
LogP2.05
Rot. Bonds5

About 5-chloro-2-[(3-chloro-2-hydroxypropyl)amino]benzoic acid

5-chloro-2-[(3-chloro-2-hydroxypropyl)amino]benzoic acid (PubChem CID 168640956) has the molecular formula C10H11Cl2NO3 and a molecular weight of 264.11 g/mol. Its IUPAC name is 5-chloro-2-[(3-chloro-2-hydroxypropyl)amino]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[(3-chloro-2-hydroxypropyl)amino]benzoic acid
PubChem CID168640956
Molecular FormulaC10H11Cl2NO3
Molecular Weight264.11 g/mol
Exact Mass263.01
IUPAC Name5-chloro-2-[(3-chloro-2-hydroxypropyl)amino]benzoic acid
SMILESO=C(O)c1cc(Cl)ccc1NCC(O)CCl
InChIInChI=1S/C10H11Cl2NO3/c11-4-7(14)5-13-9-2-1-6(12)3-8(9)10(15)16/h1-3,7,13-14H,4-5H2,(H,15,16)
InChIKeyYXYVSNGOAGSUNB-UHFFFAOYSA-N
XLogP2.05
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.11
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-chloro-2-hydroxypropyl)amino]-5-cyanobenzoic acid
CID 168638081
2-[(3-chloro-2-hydroxypropyl)amino]-4,5-difluorobenzoic acid
CID 168636336
1-(2-bromo-4-chloroanilino)-3-chloropropan-2-ol
CID 168640629
5-chloro-2-[(2-methyl-3-methylsulfanylpropyl)amino]benzoic acid
CID 63959825
5-chloro-2-(2,3-dihydroxypropylamino)benzamide
CID 168593745
5-[(3-chloro-2-hydroxypropyl)amino]-2-fluorobenzoic acid
CID 168636677
4-chloro-2-[[(2S)-3-chloro-2-hydroxypropyl]amino]phenol
CID 142586628
3-[(3-chloro-2-hydroxypropyl)amino]-6-fluoro-2-hydroxybenzoic acid
CID 168640204
5-chloro-2-(2,3-dihydroxypropylamino)-N,N-dimethylbenzamide
CID 168597106
3-bromo-4-[(3-chloro-2-hydroxypropyl)amino]benzoic acid
CID 168636294
2-[(3-chloro-2-hydroxypropyl)amino]-4-fluoro-5-methoxybenzoic acid
CID 168638584
5-chloro-2-(5-hydroxypentylamino)benzoic acid
CID 107317969

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(3-chloro-2-hydroxypropyl)amino]benzoic acid?
The IUPAC name of 5-chloro-2-[(3-chloro-2-hydroxypropyl)amino]benzoic acid (CID 168640956) is 5-chloro-2-[(3-chloro-2-hydroxypropyl)amino]benzoic acid.
What is the SMILES notation for 5-chloro-2-[(3-chloro-2-hydroxypropyl)amino]benzoic acid?
The canonical SMILES for 5-chloro-2-[(3-chloro-2-hydroxypropyl)amino]benzoic acid is O=C(O)c1cc(Cl)ccc1NCC(O)CCl.
What is the InChIKey of 5-chloro-2-[(3-chloro-2-hydroxypropyl)amino]benzoic acid?
The InChIKey is YXYVSNGOAGSUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Cl2NO3/c11-4-7(14)5-13-9-2-1-6(12)3-8(9)10(15)16/h1-3,7,13-14H,4-5H2,(H,15,16).
What are the key properties of 5-chloro-2-[(3-chloro-2-hydroxypropyl)amino]benzoic acid?
5-chloro-2-[(3-chloro-2-hydroxypropyl)amino]benzoic acid has a molecular weight of 264.11 g/mol, XLogP of 2.05, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(3-chloro-2-hydroxypropyl)amino]benzoic acid is sourced from PubChem (CID 168640956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).