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

C12H10ClN2O3- — CID 66575568

IUPACethyl 6-chloro-2-imino-1-oxidoquinoline-3-carboxylate
SMILES[H]/N=c1/c(C(=O)OCC)cc2cc(Cl)ccc2n1[O-]
InChIInChI=1S/C12H10ClN2O3/c1-2-18-12(16)9-6-7-5-8(13)3-4-10(7)15(17)11(9)14/h3-6,14H,2H2,1H3/q-1/b14-11-
InChIKeyPWKXQYGXYFDAPH-KAMYIIQDSA-N
MW265.68 g/mol
LogP2.30
Rot. Bonds2

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

ethyl 6-chloro-2-imino-1-oxidoquinoline-3-carboxylate (PubChem CID 66575568) has the molecular formula C12H10ClN2O3- and a molecular weight of 265.68 g/mol. Its IUPAC name is ethyl 6-chloro-2-imino-1-oxidoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-2-imino-1-oxidoquinoline-3-carboxylate
PubChem CID66575568
Molecular FormulaC12H10ClN2O3-
Molecular Weight265.68 g/mol
Exact Mass265.04
IUPAC Nameethyl 6-chloro-2-imino-1-oxidoquinoline-3-carboxylate
SMILES[H]/N=c1/c(C(=O)OCC)cc2cc(Cl)ccc2n1[O-]
InChIInChI=1S/C12H10ClN2O3/c1-2-18-12(16)9-6-7-5-8(13)3-4-10(7)15(17)11(9)14/h3-6,14H,2H2,1H3/q-1/b14-11-
InChIKeyPWKXQYGXYFDAPH-KAMYIIQDSA-N
XLogP2.30
TPSA78.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.68
LogP ≤ 52.30
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 ethyl 6-chloro-2-imino-1-oxidoquinoline-3-carboxylate?
The IUPAC name of ethyl 6-chloro-2-imino-1-oxidoquinoline-3-carboxylate (CID 66575568) is ethyl 6-chloro-2-imino-1-oxidoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-2-imino-1-oxidoquinoline-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-2-imino-1-oxidoquinoline-3-carboxylate is [H]/N=c1/c(C(=O)OCC)cc2cc(Cl)ccc2n1[O-].
What is the InChIKey of ethyl 6-chloro-2-imino-1-oxidoquinoline-3-carboxylate?
The InChIKey is PWKXQYGXYFDAPH-KAMYIIQDSA-N. The full InChI is InChI=1S/C12H10ClN2O3/c1-2-18-12(16)9-6-7-5-8(13)3-4-10(7)15(17)11(9)14/h3-6,14H,2H2,1H3/q-1/b14-11-.
What are the key properties of ethyl 6-chloro-2-imino-1-oxidoquinoline-3-carboxylate?
ethyl 6-chloro-2-imino-1-oxidoquinoline-3-carboxylate has a molecular weight of 265.68 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-2-imino-1-oxidoquinoline-3-carboxylate is sourced from PubChem (CID 66575568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).