propan-2-yl 6-chloro-1-hydroxy-2-iminoquinoline-3-carboxylate

C13H13ClN2O3 — CID 177419192

IUPACpropan-2-yl 6-chloro-1-hydroxy-2-iminoquinoline-3-carboxylate
SMILES[H]/N=c1/c(C(=O)OC(C)C)cc2cc(Cl)ccc2n1O
InChIInChI=1S/C13H13ClN2O3/c1-7(2)19-13(17)10-6-8-5-9(14)3-4-11(8)16(18)12(10)15/h3-7,15,18H,1-2H3/b15-12-
InChIKeyWBVPGHLMKJMIKQ-QINSGFPZSA-N
MW280.71 g/mol
LogP2.58
Rot. Bonds2

About propan-2-yl 6-chloro-1-hydroxy-2-iminoquinoline-3-carboxylate

propan-2-yl 6-chloro-1-hydroxy-2-iminoquinoline-3-carboxylate (PubChem CID 177419192) has the molecular formula C13H13ClN2O3 and a molecular weight of 280.71 g/mol. Its IUPAC name is propan-2-yl 6-chloro-1-hydroxy-2-iminoquinoline-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-chloro-1-hydroxy-2-iminoquinoline-3-carboxylate
PubChem CID177419192
Molecular FormulaC13H13ClN2O3
Molecular Weight280.71 g/mol
Exact Mass280.06
IUPAC Namepropan-2-yl 6-chloro-1-hydroxy-2-iminoquinoline-3-carboxylate
SMILES[H]/N=c1/c(C(=O)OC(C)C)cc2cc(Cl)ccc2n1O
InChIInChI=1S/C13H13ClN2O3/c1-7(2)19-13(17)10-6-8-5-9(14)3-4-11(8)16(18)12(10)15/h3-7,15,18H,1-2H3/b15-12-
InChIKeyWBVPGHLMKJMIKQ-QINSGFPZSA-N
XLogP2.58
TPSA75.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-chloro-1-hydroxy-2-iminoquinoline-3-carboxylate?
The IUPAC name of propan-2-yl 6-chloro-1-hydroxy-2-iminoquinoline-3-carboxylate (CID 177419192) is propan-2-yl 6-chloro-1-hydroxy-2-iminoquinoline-3-carboxylate.
What is the SMILES notation for propan-2-yl 6-chloro-1-hydroxy-2-iminoquinoline-3-carboxylate?
The canonical SMILES for propan-2-yl 6-chloro-1-hydroxy-2-iminoquinoline-3-carboxylate is [H]/N=c1/c(C(=O)OC(C)C)cc2cc(Cl)ccc2n1O.
What is the InChIKey of propan-2-yl 6-chloro-1-hydroxy-2-iminoquinoline-3-carboxylate?
The InChIKey is WBVPGHLMKJMIKQ-QINSGFPZSA-N. The full InChI is InChI=1S/C13H13ClN2O3/c1-7(2)19-13(17)10-6-8-5-9(14)3-4-11(8)16(18)12(10)15/h3-7,15,18H,1-2H3/b15-12-.
What are the key properties of propan-2-yl 6-chloro-1-hydroxy-2-iminoquinoline-3-carboxylate?
propan-2-yl 6-chloro-1-hydroxy-2-iminoquinoline-3-carboxylate has a molecular weight of 280.71 g/mol, XLogP of 2.58, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-chloro-1-hydroxy-2-iminoquinoline-3-carboxylate is sourced from PubChem (CID 177419192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).