4-chloro-6-[(1R)-1-cyano-2-ethoxy-2-oxoethyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide

C11H12ClN3O6 — CID 163158738

IUPAC4-chloro-6-[(1R)-1-cyano-2-ethoxy-2-oxoethyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide
SMILESCCOC(=O)[C@@H](C#N)c1cc(Cl)c([NH+]([O-])O)cc1[NH+]([O-])O
InChIInChI=1S/C11H12ClN3O6/c1-2-21-11(16)7(5-13)6-3-8(12)10(15(19)20)4-9(6)14(17)18/h3-4,7,14-15,17,19H,2H2,1H3/t7-/m0/s1
InChIKeyQERCAFDQOZSGBO-ZETCQYMHSA-N
MW317.69 g/mol
LogP-0.68
Rot. Bonds5

About 4-chloro-6-[(1R)-1-cyano-2-ethoxy-2-oxoethyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide

4-chloro-6-[(1R)-1-cyano-2-ethoxy-2-oxoethyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide (PubChem CID 163158738) has the molecular formula C11H12ClN3O6 and a molecular weight of 317.69 g/mol. Its IUPAC name is 4-chloro-6-[(1R)-1-cyano-2-ethoxy-2-oxoethyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide.

Molecular Properties

Compound Name4-chloro-6-[(1R)-1-cyano-2-ethoxy-2-oxoethyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide
PubChem CID163158738
Molecular FormulaC11H12ClN3O6
Molecular Weight317.69 g/mol
Exact Mass317.04
IUPAC Name4-chloro-6-[(1R)-1-cyano-2-ethoxy-2-oxoethyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide
SMILESCCOC(=O)[C@@H](C#N)c1cc(Cl)c([NH+]([O-])O)cc1[NH+]([O-])O
InChIInChI=1S/C11H12ClN3O6/c1-2-21-11(16)7(5-13)6-3-8(12)10(15(19)20)4-9(6)14(17)18/h3-4,7,14-15,17,19H,2H2,1H3/t7-/m0/s1
InChIKeyQERCAFDQOZSGBO-ZETCQYMHSA-N
XLogP-0.68
TPSA145.55 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.69
LogP ≤ 5-0.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-cyano-2-(4,5-dichloro-2-nitrophenyl)acetate
CID 113427982
ethyl 2-(2-bromo-3-chlorophenyl)-2-cyanoacetate
CID 134821921
ethyl 2-(2-chloro-4-nitrophenyl)-2-cyanoacetate
CID 113428002
ethyl 2-cyano-2-(2,3-dichlorophenyl)acetate
CID 19705040
ethyl (2S)-2-(3-chlorophenyl)-2-cyanoacetate
CID 86312949
ethyl (2R)-2-(3-chlorophenyl)-2-cyanoacetate
CID 86309605
ethyl 2-(4-acetamido-2-nitrophenyl)-2-cyanoacetate
CID 11694968
ethyl 2-cyano-2-(2-methoxyphenyl)acetate
CID 13432076
ethyl 2-cyano-2-(4-cyano-2,5-difluorophenyl)acetate
CID 119088945
ethyl 2-cyano-2-(4,6-dimethylpyrimidin-2-yl)acetate
CID 12915491
ethyl 2,3-dicyano-3-(3,4-dichlorophenyl)propanoate
CID 131847806
ethyl (2S)-2-cyano-2-(2-nitrophenyl)acetate
CID 6933994

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[(1R)-1-cyano-2-ethoxy-2-oxoethyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide?
The IUPAC name of 4-chloro-6-[(1R)-1-cyano-2-ethoxy-2-oxoethyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide (CID 163158738) is 4-chloro-6-[(1R)-1-cyano-2-ethoxy-2-oxoethyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide.
What is the SMILES notation for 4-chloro-6-[(1R)-1-cyano-2-ethoxy-2-oxoethyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide?
The canonical SMILES for 4-chloro-6-[(1R)-1-cyano-2-ethoxy-2-oxoethyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide is CCOC(=O)[C@@H](C#N)c1cc(Cl)c([NH+]([O-])O)cc1[NH+]([O-])O.
What is the InChIKey of 4-chloro-6-[(1R)-1-cyano-2-ethoxy-2-oxoethyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide?
The InChIKey is QERCAFDQOZSGBO-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H12ClN3O6/c1-2-21-11(16)7(5-13)6-3-8(12)10(15(19)20)4-9(6)14(17)18/h3-4,7,14-15,17,19H,2H2,1H3/t7-/m0/s1.
What are the key properties of 4-chloro-6-[(1R)-1-cyano-2-ethoxy-2-oxoethyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide?
4-chloro-6-[(1R)-1-cyano-2-ethoxy-2-oxoethyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide has a molecular weight of 317.69 g/mol, XLogP of -0.68, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[(1R)-1-cyano-2-ethoxy-2-oxoethyl]-1-N,3-N-dihydroxybenzene-1,3-diamine oxide is sourced from PubChem (CID 163158738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).