(2,5-dioxopyrrolidin-1-yl) 3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoate

C13H11N5O7 — CID 10497965

IUPAC(2,5-dioxopyrrolidin-1-yl) 3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoate
SMILESO=C(CCNc1ccc([N+](=O)[O-])c2nonc12)ON1C(=O)CCC1=O
InChIInChI=1S/C13H11N5O7/c19-9-3-4-10(20)17(9)24-11(21)5-6-14-7-1-2-8(18(22)23)13-12(7)15-25-16-13/h1-2,14H,3-6H2
InChIKeyWQAXPUMEDFOEST-UHFFFAOYSA-N
MW349.26 g/mol
LogP0.54
Rot. Bonds6

About (2,5-dioxopyrrolidin-1-yl) 3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoate

(2,5-dioxopyrrolidin-1-yl) 3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoate (PubChem CID 10497965) has the molecular formula C13H11N5O7 and a molecular weight of 349.26 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoate
PubChem CID10497965
Molecular FormulaC13H11N5O7
Molecular Weight349.26 g/mol
Exact Mass349.07
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoate
SMILESO=C(CCNc1ccc([N+](=O)[O-])c2nonc12)ON1C(=O)CCC1=O
InChIInChI=1S/C13H11N5O7/c19-9-3-4-10(20)17(9)24-11(21)5-6-14-7-1-2-8(18(22)23)13-12(7)15-25-16-13/h1-2,14H,3-6H2
InChIKeyWQAXPUMEDFOEST-UHFFFAOYSA-N
XLogP0.54
TPSA157.77 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.26
LogP ≤ 50.54
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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Related Compounds

4-nitro-N-(2-pyrrolidin-1-ylethyl)-2,1,3-benzoxadiazol-7-amine
CID 60659961
N-(2-methoxyethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43395012
N,N-dimethyl-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetamide
CID 43395306
N-(2-ethoxyethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43591237
1-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propan-2-one
CID 89125533
N-ethyl-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 13452090
N-(cyclobutylmethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43329354
4-nitro-N-(2,2,2-trifluoroethyl)-2,1,3-benzoxadiazol-7-amine
CID 43517302
(2,5-dioxopyrrolidin-1-yl) 2-[4-[(7-methyl-2,1,3-benzoxadiazol-4-yl)amino]phenyl]acetate
CID 118907048
N-(cyclohexylmethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43395044
N-(2-methylsulfinylethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 115631520
trimethyl-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butan-2-yl]azanium
CID 175375826

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoate (CID 10497965) is (2,5-dioxopyrrolidin-1-yl) 3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoate is O=C(CCNc1ccc([N+](=O)[O-])c2nonc12)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoate?
The InChIKey is WQAXPUMEDFOEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O7/c19-9-3-4-10(20)17(9)24-11(21)5-6-14-7-1-2-8(18(22)23)13-12(7)15-25-16-13/h1-2,14H,3-6H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoate?
(2,5-dioxopyrrolidin-1-yl) 3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoate has a molecular weight of 349.26 g/mol, XLogP of 0.54, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoate is sourced from PubChem (CID 10497965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).