propan-2-yl 6-chloro-2-imino-1-oxidoquinoline-3-carboxylate

C13H12ClN2O3- — CID 66575570

IUPACpropan-2-yl 6-chloro-2-imino-1-oxidoquinoline-3-carboxylate
SMILES[H]/N=c1/c(C(=O)OC(C)C)cc2cc(Cl)ccc2n1[O-]
InChIInChI=1S/C13H12ClN2O3/c1-7(2)19-13(17)10-6-8-5-9(14)3-4-11(8)16(18)12(10)15/h3-7,15H,1-2H3/q-1/b15-12-
InChIKeyNMFMAEJSGBVPAG-QINSGFPZSA-N
MW279.70 g/mol
LogP2.69
Rot. Bonds2

About propan-2-yl 6-chloro-2-imino-1-oxidoquinoline-3-carboxylate

propan-2-yl 6-chloro-2-imino-1-oxidoquinoline-3-carboxylate (PubChem CID 66575570) has the molecular formula C13H12ClN2O3- and a molecular weight of 279.70 g/mol. Its IUPAC name is propan-2-yl 6-chloro-2-imino-1-oxidoquinoline-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-chloro-2-imino-1-oxidoquinoline-3-carboxylate
PubChem CID66575570
Molecular FormulaC13H12ClN2O3-
Molecular Weight279.70 g/mol
Exact Mass279.05
IUPAC Namepropan-2-yl 6-chloro-2-imino-1-oxidoquinoline-3-carboxylate
SMILES[H]/N=c1/c(C(=O)OC(C)C)cc2cc(Cl)ccc2n1[O-]
InChIInChI=1S/C13H12ClN2O3/c1-7(2)19-13(17)10-6-8-5-9(14)3-4-11(8)16(18)12(10)15/h3-7,15H,1-2H3/q-1/b15-12-
InChIKeyNMFMAEJSGBVPAG-QINSGFPZSA-N
XLogP2.69
TPSA78.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.70
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-chloro-2-imino-1-oxidoquinoline-3-carboxylate?
The IUPAC name of propan-2-yl 6-chloro-2-imino-1-oxidoquinoline-3-carboxylate (CID 66575570) is propan-2-yl 6-chloro-2-imino-1-oxidoquinoline-3-carboxylate.
What is the SMILES notation for propan-2-yl 6-chloro-2-imino-1-oxidoquinoline-3-carboxylate?
The canonical SMILES for propan-2-yl 6-chloro-2-imino-1-oxidoquinoline-3-carboxylate is [H]/N=c1/c(C(=O)OC(C)C)cc2cc(Cl)ccc2n1[O-].
What is the InChIKey of propan-2-yl 6-chloro-2-imino-1-oxidoquinoline-3-carboxylate?
The InChIKey is NMFMAEJSGBVPAG-QINSGFPZSA-N. The full InChI is InChI=1S/C13H12ClN2O3/c1-7(2)19-13(17)10-6-8-5-9(14)3-4-11(8)16(18)12(10)15/h3-7,15H,1-2H3/q-1/b15-12-.
What are the key properties of propan-2-yl 6-chloro-2-imino-1-oxidoquinoline-3-carboxylate?
propan-2-yl 6-chloro-2-imino-1-oxidoquinoline-3-carboxylate has a molecular weight of 279.70 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-chloro-2-imino-1-oxidoquinoline-3-carboxylate is sourced from PubChem (CID 66575570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).