3-[(7-chloroquinolin-4-yl)amino]benzoic acid

C16H11ClN2O2 — CID 686011

IUPAC3-[(7-chloroquinolin-4-yl)amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2ccnc3cc(Cl)ccc23)c1
InChIInChI=1S/C16H11ClN2O2/c17-11-4-5-13-14(6-7-18-15(13)9-11)19-12-3-1-2-10(8-12)16(20)21/h1-9H,(H,18,19)(H,20,21)
InChIKeyHSWDOBWQKRUBJL-UHFFFAOYSA-N
MW298.73 g/mol
LogP4.33
Rot. Bonds3

About 3-[(7-chloroquinolin-4-yl)amino]benzoic acid

3-[(7-chloroquinolin-4-yl)amino]benzoic acid (PubChem CID 686011) has the molecular formula C16H11ClN2O2 and a molecular weight of 298.73 g/mol. Its IUPAC name is 3-[(7-chloroquinolin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(7-chloroquinolin-4-yl)amino]benzoic acid
PubChem CID686011
Molecular FormulaC16H11ClN2O2
Molecular Weight298.73 g/mol
Exact Mass298.05
IUPAC Name3-[(7-chloroquinolin-4-yl)amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2ccnc3cc(Cl)ccc23)c1
InChIInChI=1S/C16H11ClN2O2/c17-11-4-5-13-14(6-7-18-15(13)9-11)19-12-3-1-2-10(8-12)16(20)21/h1-9H,(H,18,19)(H,20,21)
InChIKeyHSWDOBWQKRUBJL-UHFFFAOYSA-N
XLogP4.33
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(7-chloroquinolin-4-yl)amino]benzoic acid?
The IUPAC name of 3-[(7-chloroquinolin-4-yl)amino]benzoic acid (CID 686011) is 3-[(7-chloroquinolin-4-yl)amino]benzoic acid.
What is the SMILES notation for 3-[(7-chloroquinolin-4-yl)amino]benzoic acid?
The canonical SMILES for 3-[(7-chloroquinolin-4-yl)amino]benzoic acid is O=C(O)c1cccc(Nc2ccnc3cc(Cl)ccc23)c1.
What is the InChIKey of 3-[(7-chloroquinolin-4-yl)amino]benzoic acid?
The InChIKey is HSWDOBWQKRUBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O2/c17-11-4-5-13-14(6-7-18-15(13)9-11)19-12-3-1-2-10(8-12)16(20)21/h1-9H,(H,18,19)(H,20,21).
What are the key properties of 3-[(7-chloroquinolin-4-yl)amino]benzoic acid?
3-[(7-chloroquinolin-4-yl)amino]benzoic acid has a molecular weight of 298.73 g/mol, XLogP of 4.33, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-chloroquinolin-4-yl)amino]benzoic acid is sourced from PubChem (CID 686011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).