methyl 6-chloro-2-imino-1-oxidoquinoline-3-carboxylate

C11H8ClN2O3- — CID 66575557

IUPACmethyl 6-chloro-2-imino-1-oxidoquinoline-3-carboxylate
SMILES[H]/N=c1/c(C(=O)OC)cc2cc(Cl)ccc2n1[O-]
InChIInChI=1S/C11H8ClN2O3/c1-17-11(15)8-5-6-4-7(12)2-3-9(6)14(16)10(8)13/h2-5,13H,1H3/q-1/b13-10-
InChIKeyLNNALYOKBDNDGB-RAXLEYEMSA-N
MW251.65 g/mol
LogP1.91
Rot. Bonds1

About methyl 6-chloro-2-imino-1-oxidoquinoline-3-carboxylate

methyl 6-chloro-2-imino-1-oxidoquinoline-3-carboxylate (PubChem CID 66575557) has the molecular formula C11H8ClN2O3- and a molecular weight of 251.65 g/mol. Its IUPAC name is methyl 6-chloro-2-imino-1-oxidoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-2-imino-1-oxidoquinoline-3-carboxylate
PubChem CID66575557
Molecular FormulaC11H8ClN2O3-
Molecular Weight251.65 g/mol
Exact Mass251.02
IUPAC Namemethyl 6-chloro-2-imino-1-oxidoquinoline-3-carboxylate
SMILES[H]/N=c1/c(C(=O)OC)cc2cc(Cl)ccc2n1[O-]
InChIInChI=1S/C11H8ClN2O3/c1-17-11(15)8-5-6-4-7(12)2-3-9(6)14(16)10(8)13/h2-5,13H,1H3/q-1/b13-10-
InChIKeyLNNALYOKBDNDGB-RAXLEYEMSA-N
XLogP1.91
TPSA78.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.65
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 6-chloro-2-imino-1-oxidoquinoline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-2-imino-1-oxidoquinoline-3-carboxylate?
The IUPAC name of methyl 6-chloro-2-imino-1-oxidoquinoline-3-carboxylate (CID 66575557) is methyl 6-chloro-2-imino-1-oxidoquinoline-3-carboxylate.
What is the SMILES notation for methyl 6-chloro-2-imino-1-oxidoquinoline-3-carboxylate?
The canonical SMILES for methyl 6-chloro-2-imino-1-oxidoquinoline-3-carboxylate is [H]/N=c1/c(C(=O)OC)cc2cc(Cl)ccc2n1[O-].
What is the InChIKey of methyl 6-chloro-2-imino-1-oxidoquinoline-3-carboxylate?
The InChIKey is LNNALYOKBDNDGB-RAXLEYEMSA-N. The full InChI is InChI=1S/C11H8ClN2O3/c1-17-11(15)8-5-6-4-7(12)2-3-9(6)14(16)10(8)13/h2-5,13H,1H3/q-1/b13-10-.
What are the key properties of methyl 6-chloro-2-imino-1-oxidoquinoline-3-carboxylate?
methyl 6-chloro-2-imino-1-oxidoquinoline-3-carboxylate has a molecular weight of 251.65 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-2-imino-1-oxidoquinoline-3-carboxylate is sourced from PubChem (CID 66575557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).