methyl 2-[5-[methyl(sulfinooxy)amino]-1,3-dioxoisoindol-2-yl]acetate

C12H12N2O7S — CID 174720230

IUPACmethyl 2-[5-[methyl(sulfinooxy)amino]-1,3-dioxoisoindol-2-yl]acetate
SMILESCOC(=O)CN1C(=O)c2ccc(N(C)OS(=O)O)cc2C1=O
InChIInChI=1S/C12H12N2O7S/c1-13(21-22(18)19)7-3-4-8-9(5-7)12(17)14(11(8)16)6-10(15)20-2/h3-5H,6H2,1-2H3,(H,18,19)
InChIKeyKYDUBMMNPCIMQO-UHFFFAOYSA-N
MW328.30 g/mol
LogP-0.04
Rot. Bonds5

About methyl 2-[5-[methyl(sulfinooxy)amino]-1,3-dioxoisoindol-2-yl]acetate

methyl 2-[5-[methyl(sulfinooxy)amino]-1,3-dioxoisoindol-2-yl]acetate (PubChem CID 174720230) has the molecular formula C12H12N2O7S and a molecular weight of 328.30 g/mol. Its IUPAC name is methyl 2-[5-[methyl(sulfinooxy)amino]-1,3-dioxoisoindol-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[methyl(sulfinooxy)amino]-1,3-dioxoisoindol-2-yl]acetate
PubChem CID174720230
Molecular FormulaC12H12N2O7S
Molecular Weight328.30 g/mol
Exact Mass328.04
IUPAC Namemethyl 2-[5-[methyl(sulfinooxy)amino]-1,3-dioxoisoindol-2-yl]acetate
SMILESCOC(=O)CN1C(=O)c2ccc(N(C)OS(=O)O)cc2C1=O
InChIInChI=1S/C12H12N2O7S/c1-13(21-22(18)19)7-3-4-8-9(5-7)12(17)14(11(8)16)6-10(15)20-2/h3-5H,6H2,1-2H3,(H,18,19)
InChIKeyKYDUBMMNPCIMQO-UHFFFAOYSA-N
XLogP-0.04
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.30
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)acetate
CID 11368729
methyl 6-[5-[2-(6-methoxy-6-oxohexyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]hexanoate
CID 101160848
[methyl(naphthalen-2-yl)amino] hydrogen sulfite
CID 174392354
2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-methyl-N-(4-methylphenyl)acetamide
CID 60622034
methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46816833
methyl 2-[5-formyl-7-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2(23),3,5,7,9,11,13,18(22),19-decaen-16-yl]acetate
CID 176556750
2-[5-[2-(dimethylamino)ethyl-methylsulfonylamino]-1,3-dioxoisoindol-2-yl]acetic acid
CID 86681711
ethyl 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate
CID 698673
methyl 2-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)acetate
CID 7353834
benzyl 2-[5-[2-(2-methoxyethylamino)ethyl-methylsulfonylamino]-1,3-dioxoisoindol-2-yl]acetate
CID 86681723
tert-butyl 2-[5-(aminomethyl)-1,3-dioxoisoindol-2-yl]acetate
CID 86681753
methyl 2-(7-bromo-2,3-dioxoindol-1-yl)acetate
CID 61355610

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[methyl(sulfinooxy)amino]-1,3-dioxoisoindol-2-yl]acetate?
The IUPAC name of methyl 2-[5-[methyl(sulfinooxy)amino]-1,3-dioxoisoindol-2-yl]acetate (CID 174720230) is methyl 2-[5-[methyl(sulfinooxy)amino]-1,3-dioxoisoindol-2-yl]acetate.
What is the SMILES notation for methyl 2-[5-[methyl(sulfinooxy)amino]-1,3-dioxoisoindol-2-yl]acetate?
The canonical SMILES for methyl 2-[5-[methyl(sulfinooxy)amino]-1,3-dioxoisoindol-2-yl]acetate is COC(=O)CN1C(=O)c2ccc(N(C)OS(=O)O)cc2C1=O.
What is the InChIKey of methyl 2-[5-[methyl(sulfinooxy)amino]-1,3-dioxoisoindol-2-yl]acetate?
The InChIKey is KYDUBMMNPCIMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O7S/c1-13(21-22(18)19)7-3-4-8-9(5-7)12(17)14(11(8)16)6-10(15)20-2/h3-5H,6H2,1-2H3,(H,18,19).
What are the key properties of methyl 2-[5-[methyl(sulfinooxy)amino]-1,3-dioxoisoindol-2-yl]acetate?
methyl 2-[5-[methyl(sulfinooxy)amino]-1,3-dioxoisoindol-2-yl]acetate has a molecular weight of 328.30 g/mol, XLogP of -0.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[methyl(sulfinooxy)amino]-1,3-dioxoisoindol-2-yl]acetate is sourced from PubChem (CID 174720230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).