methyl carbamate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate

C10H13N3O6S — CID 90851952

IUPACmethyl carbamate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate
SMILESCOC(N)=O.O=C(CCCN1C(=O)C=CC1=O)ON=S
InChIInChI=1S/C8H8N2O4S.C2H5NO2/c11-6-3-4-7(12)10(6)5-1-2-8(13)14-9-15;1-5-2(3)4/h3-4H,1-2,5H2;1H3,(H2,3,4)
InChIKeyMIJXOJPLNQRRSB-UHFFFAOYSA-N
MW303.30 g/mol
LogP-0.41
Rot. Bonds5

About methyl carbamate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate

methyl carbamate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate (PubChem CID 90851952) has the molecular formula C10H13N3O6S and a molecular weight of 303.30 g/mol. Its IUPAC name is methyl carbamate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate.

Molecular Properties

Compound Namemethyl carbamate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate
PubChem CID90851952
Molecular FormulaC10H13N3O6S
Molecular Weight303.30 g/mol
Exact Mass303.05
IUPAC Namemethyl carbamate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate
SMILESCOC(N)=O.O=C(CCCN1C(=O)C=CC1=O)ON=S
InChIInChI=1S/C8H8N2O4S.C2H5NO2/c11-6-3-4-7(12)10(6)5-1-2-8(13)14-9-15;1-5-2(3)4/h3-4H,1-2,5H2;1H3,(H2,3,4)
InChIKeyMIJXOJPLNQRRSB-UHFFFAOYSA-N
XLogP-0.41
TPSA128.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.30
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Methyl 4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)butanoate
CID 11629774
Thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 21351005
N-Maleoyl-5-NH2butyric acid,Et ester
CID 23274068
Propyl 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 69337299
[Formyl(propanoyl)amino] 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 88583228
(Sulfanylamino) 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 89137078
Amino 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 90273773
4-(2,5-Dioxopyrrol-1-yl)butanoic acid;methyl carbamate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 90758217

Frequently Asked Questions

What is the IUPAC name of methyl carbamate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate?
The IUPAC name of methyl carbamate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate (CID 90851952) is methyl carbamate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate.
What is the SMILES notation for methyl carbamate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate?
The canonical SMILES for methyl carbamate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate is COC(N)=O.O=C(CCCN1C(=O)C=CC1=O)ON=S.
What is the InChIKey of methyl carbamate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate?
The InChIKey is MIJXOJPLNQRRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O4S.C2H5NO2/c11-6-3-4-7(12)10(6)5-1-2-8(13)14-9-15;1-5-2(3)4/h3-4H,1-2,5H2;1H3,(H2,3,4).
What are the key properties of methyl carbamate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate?
methyl carbamate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate has a molecular weight of 303.30 g/mol, XLogP of -0.41, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl carbamate;thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate is sourced from PubChem (CID 90851952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).