6-chloro-4-(3-hydroxypropylamino)quinoline-3-carboxylic acid

C13H13ClN2O3 — CID 2241639

IUPAC6-chloro-4-(3-hydroxypropylamino)quinoline-3-carboxylic acid
SMILESO=C(O)c1cnc2ccc(Cl)cc2c1NCCCO
InChIInChI=1S/C13H13ClN2O3/c14-8-2-3-11-9(6-8)12(15-4-1-5-17)10(7-16-11)13(18)19/h2-3,6-7,17H,1,4-5H2,(H,15,16)(H,18,19)
InChIKeyMXGCJEUSISRPCN-UHFFFAOYSA-N
MW280.71 g/mol
LogP2.38
Rot. Bonds5

About 6-chloro-4-(3-hydroxypropylamino)quinoline-3-carboxylic acid

6-chloro-4-(3-hydroxypropylamino)quinoline-3-carboxylic acid (PubChem CID 2241639) has the molecular formula C13H13ClN2O3 and a molecular weight of 280.71 g/mol. Its IUPAC name is 6-chloro-4-(3-hydroxypropylamino)quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-4-(3-hydroxypropylamino)quinoline-3-carboxylic acid
PubChem CID2241639
Molecular FormulaC13H13ClN2O3
Molecular Weight280.71 g/mol
Exact Mass280.06
IUPAC Name6-chloro-4-(3-hydroxypropylamino)quinoline-3-carboxylic acid
SMILESO=C(O)c1cnc2ccc(Cl)cc2c1NCCCO
InChIInChI=1S/C13H13ClN2O3/c14-8-2-3-11-9(6-8)12(15-4-1-5-17)10(7-16-11)13(18)19/h2-3,6-7,17H,1,4-5H2,(H,15,16)(H,18,19)
InChIKeyMXGCJEUSISRPCN-UHFFFAOYSA-N
XLogP2.38
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(3-hydroxypropylamino)quinoline-3-carboxylic acid?
The IUPAC name of 6-chloro-4-(3-hydroxypropylamino)quinoline-3-carboxylic acid (CID 2241639) is 6-chloro-4-(3-hydroxypropylamino)quinoline-3-carboxylic acid.
What is the SMILES notation for 6-chloro-4-(3-hydroxypropylamino)quinoline-3-carboxylic acid?
The canonical SMILES for 6-chloro-4-(3-hydroxypropylamino)quinoline-3-carboxylic acid is O=C(O)c1cnc2ccc(Cl)cc2c1NCCCO.
What is the InChIKey of 6-chloro-4-(3-hydroxypropylamino)quinoline-3-carboxylic acid?
The InChIKey is MXGCJEUSISRPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3/c14-8-2-3-11-9(6-8)12(15-4-1-5-17)10(7-16-11)13(18)19/h2-3,6-7,17H,1,4-5H2,(H,15,16)(H,18,19).
What are the key properties of 6-chloro-4-(3-hydroxypropylamino)quinoline-3-carboxylic acid?
6-chloro-4-(3-hydroxypropylamino)quinoline-3-carboxylic acid has a molecular weight of 280.71 g/mol, XLogP of 2.38, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(3-hydroxypropylamino)quinoline-3-carboxylic acid is sourced from PubChem (CID 2241639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).