2-[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione

C16H13N5O7 — CID 24584622

IUPAC2-[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione
SMILESCn1c(N)c(C(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c(=O)n(C)c1=O
InChIInChI=1S/C16H13N5O7/c1-18-12(17)11(14(24)19(2)16(18)26)9(22)6-20-13(23)7-4-3-5-8(21(27)28)10(7)15(20)25/h3-5H,6,17H2,1-2H3
InChIKeyXBLXRTOPXODSRC-UHFFFAOYSA-N
MW387.31 g/mol
LogP-0.95
Rot. Bonds4

About 2-[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione

2-[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione (PubChem CID 24584622) has the molecular formula C16H13N5O7 and a molecular weight of 387.31 g/mol. Its IUPAC name is 2-[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione
PubChem CID24584622
Molecular FormulaC16H13N5O7
Molecular Weight387.31 g/mol
Exact Mass387.08
IUPAC Name2-[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione
SMILESCn1c(N)c(C(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c(=O)n(C)c1=O
InChIInChI=1S/C16H13N5O7/c1-18-12(17)11(14(24)19(2)16(18)26)9(22)6-20-13(23)7-4-3-5-8(21(27)28)10(7)15(20)25/h3-5H,6,17H2,1-2H3
InChIKeyXBLXRTOPXODSRC-UHFFFAOYSA-N
XLogP-0.95
TPSA167.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.31
LogP ≤ 5-0.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione?
The IUPAC name of 2-[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione (CID 24584622) is 2-[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione is Cn1c(N)c(C(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c(=O)n(C)c1=O.
What is the InChIKey of 2-[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione?
The InChIKey is XBLXRTOPXODSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O7/c1-18-12(17)11(14(24)19(2)16(18)26)9(22)6-20-13(23)7-4-3-5-8(21(27)28)10(7)15(20)25/h3-5H,6,17H2,1-2H3.
What are the key properties of 2-[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione?
2-[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione has a molecular weight of 387.31 g/mol, XLogP of -0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione is sourced from PubChem (CID 24584622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).