4-chloro-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoic acid

C13H16ClNO6 — CID 7291295

IUPAC4-chloro-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoic acid
SMILESC[C@H]1O[C@@H](Nc2cc(Cl)ccc2C(=O)O)[C@@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H16ClNO6/c1-5-9(16)10(17)11(18)12(21-5)15-8-4-6(14)2-3-7(8)13(19)20/h2-5,9-12,15-18H,1H3,(H,19,20)/t5-,9+,10+,11+,12-/m1/s1
InChIKeyIOBCYGJFFBZLHE-NWOINBQQSA-N
MW317.73 g/mol
LogP0.28
Rot. Bonds3

About 4-chloro-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoic acid

4-chloro-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoic acid (PubChem CID 7291295) has the molecular formula C13H16ClNO6 and a molecular weight of 317.73 g/mol. Its IUPAC name is 4-chloro-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoic acid
PubChem CID7291295
Molecular FormulaC13H16ClNO6
Molecular Weight317.73 g/mol
Exact Mass317.07
IUPAC Name4-chloro-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoic acid
SMILESC[C@H]1O[C@@H](Nc2cc(Cl)ccc2C(=O)O)[C@@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H16ClNO6/c1-5-9(16)10(17)11(18)12(21-5)15-8-4-6(14)2-3-7(8)13(19)20/h2-5,9-12,15-18H,1H3,(H,19,20)/t5-,9+,10+,11+,12-/m1/s1
InChIKeyIOBCYGJFFBZLHE-NWOINBQQSA-N
XLogP0.28
TPSA119.25 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.73
LogP ≤ 50.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoic acid?
The IUPAC name of 4-chloro-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoic acid (CID 7291295) is 4-chloro-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-chloro-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoic acid?
The canonical SMILES for 4-chloro-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoic acid is C[C@H]1O[C@@H](Nc2cc(Cl)ccc2C(=O)O)[C@@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of 4-chloro-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoic acid?
The InChIKey is IOBCYGJFFBZLHE-NWOINBQQSA-N. The full InChI is InChI=1S/C13H16ClNO6/c1-5-9(16)10(17)11(18)12(21-5)15-8-4-6(14)2-3-7(8)13(19)20/h2-5,9-12,15-18H,1H3,(H,19,20)/t5-,9+,10+,11+,12-/m1/s1.
What are the key properties of 4-chloro-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoic acid?
4-chloro-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoic acid has a molecular weight of 317.73 g/mol, XLogP of 0.28, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoic acid is sourced from PubChem (CID 7291295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).