(1-amino-1-oxopropan-2-yl) 2-chloroquinoline-6-carboxylate

C13H11ClN2O3 — CID 55998643

IUPAC(1-amino-1-oxopropan-2-yl) 2-chloroquinoline-6-carboxylate
SMILESCC(OC(=O)c1ccc2nc(Cl)ccc2c1)C(N)=O
InChIInChI=1S/C13H11ClN2O3/c1-7(12(15)17)19-13(18)9-2-4-10-8(6-9)3-5-11(14)16-10/h2-7H,1H3,(H2,15,17)
InChIKeyZRXCRAIIFOSHSY-UHFFFAOYSA-N
MW278.70 g/mol
LogP1.92
Rot. Bonds3

About (1-amino-1-oxopropan-2-yl) 2-chloroquinoline-6-carboxylate

(1-amino-1-oxopropan-2-yl) 2-chloroquinoline-6-carboxylate (PubChem CID 55998643) has the molecular formula C13H11ClN2O3 and a molecular weight of 278.70 g/mol. Its IUPAC name is (1-amino-1-oxopropan-2-yl) 2-chloroquinoline-6-carboxylate.

Molecular Properties

Compound Name(1-amino-1-oxopropan-2-yl) 2-chloroquinoline-6-carboxylate
PubChem CID55998643
Molecular FormulaC13H11ClN2O3
Molecular Weight278.70 g/mol
Exact Mass278.05
IUPAC Name(1-amino-1-oxopropan-2-yl) 2-chloroquinoline-6-carboxylate
SMILESCC(OC(=O)c1ccc2nc(Cl)ccc2c1)C(N)=O
InChIInChI=1S/C13H11ClN2O3/c1-7(12(15)17)19-13(18)9-2-4-10-8(6-9)3-5-11(14)16-10/h2-7H,1H3,(H2,15,17)
InChIKeyZRXCRAIIFOSHSY-UHFFFAOYSA-N
XLogP1.92
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.70
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[1-(cyclopropylamino)-1-oxopropan-2-yl] 2-chloroquinoline-6-carboxylate
CID 55730337
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-chloroquinoline-6-carboxylate
CID 55998902
[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-chloroquinoline-6-carboxylate
CID 55730251
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-6-carboxylate
CID 55998901
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-6-carboxylate
CID 55730301
bis(1-amino-1-oxopropan-2-yl) benzene-1,4-dicarboxylate
CID 24671569
cyanomethyl 2-chloroquinoline-6-carboxylate
CID 55730303
[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-chloroquinoline-6-carboxylate
CID 55999040
1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl 2-chloroquinoline-6-carboxylate
CID 55999052
[(2R)-1-amino-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 2596852
propan-2-yl 2-methylquinoline-6-carboxylate
CID 67977912
(1-butyltetrazol-5-yl)methyl 2-chloroquinoline-6-carboxylate
CID 55999037

Frequently Asked Questions

What is the IUPAC name of (1-amino-1-oxopropan-2-yl) 2-chloroquinoline-6-carboxylate?
The IUPAC name of (1-amino-1-oxopropan-2-yl) 2-chloroquinoline-6-carboxylate (CID 55998643) is (1-amino-1-oxopropan-2-yl) 2-chloroquinoline-6-carboxylate.
What is the SMILES notation for (1-amino-1-oxopropan-2-yl) 2-chloroquinoline-6-carboxylate?
The canonical SMILES for (1-amino-1-oxopropan-2-yl) 2-chloroquinoline-6-carboxylate is CC(OC(=O)c1ccc2nc(Cl)ccc2c1)C(N)=O.
What is the InChIKey of (1-amino-1-oxopropan-2-yl) 2-chloroquinoline-6-carboxylate?
The InChIKey is ZRXCRAIIFOSHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O3/c1-7(12(15)17)19-13(18)9-2-4-10-8(6-9)3-5-11(14)16-10/h2-7H,1H3,(H2,15,17).
What are the key properties of (1-amino-1-oxopropan-2-yl) 2-chloroquinoline-6-carboxylate?
(1-amino-1-oxopropan-2-yl) 2-chloroquinoline-6-carboxylate has a molecular weight of 278.70 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-1-oxopropan-2-yl) 2-chloroquinoline-6-carboxylate is sourced from PubChem (CID 55998643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).