5-nitro-3-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]-1,3-benzoxazol-2-one

C17H12N4O8 — CID 86964767

IUPAC5-nitro-3-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccc([N+](=O)[O-])cc2n1CCCn1c(=O)oc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C17H12N4O8/c22-16-18(12-8-10(20(24)25)2-4-14(12)28-16)6-1-7-19-13-9-11(21(26)27)3-5-15(13)29-17(19)23/h2-5,8-9H,1,6-7H2
InChIKeyVJIXMZRTXHDXMW-UHFFFAOYSA-N
MW400.30 g/mol
LogP2.41
Rot. Bonds6

About 5-nitro-3-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]-1,3-benzoxazol-2-one

5-nitro-3-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]-1,3-benzoxazol-2-one (PubChem CID 86964767) has the molecular formula C17H12N4O8 and a molecular weight of 400.30 g/mol. Its IUPAC name is 5-nitro-3-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-nitro-3-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]-1,3-benzoxazol-2-one
PubChem CID86964767
Molecular FormulaC17H12N4O8
Molecular Weight400.30 g/mol
Exact Mass400.07
IUPAC Name5-nitro-3-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccc([N+](=O)[O-])cc2n1CCCn1c(=O)oc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C17H12N4O8/c22-16-18(12-8-10(20(24)25)2-4-14(12)28-16)6-1-7-19-13-9-11(21(26)27)3-5-15(13)29-17(19)23/h2-5,8-9H,1,6-7H2
InChIKeyVJIXMZRTXHDXMW-UHFFFAOYSA-N
XLogP2.41
TPSA156.56 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.30
LogP ≤ 52.41
H-Bond Donors ≤ 50
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'}

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Related Compounds

5-nitro-3-(4-oxohexyl)-1,3-benzoxazol-2-one
CID 106801710
N-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]methanesulfonamide
CID 86851415
3-[3-(4-fluorophenoxy)propyl]-5-nitro-1,3-benzoxazol-2-one
CID 39049192
5-nitro-3-(2-oxobutyl)-1,3-benzoxazol-2-one
CID 62040396
5-(2,5-dimethylfuran-3-yl)-5-methyl-3-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]imidazolidine-2,4-dione
CID 86964787
3-[3-[1,3-benzodioxol-5-yl(methyl)amino]propyl]-5-nitro-1,3-benzoxazol-2-one
CID 99588923
2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetohydrazide
CID 63578672
3'-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
CID 86964664
3-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)propanenitrile
CID 3125020
3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-nitro-1,3-benzoxazol-2-one
CID 79764037
3-[3-[[5-(dimethylamino)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]-5-nitro-1,3-benzoxazol-2-one
CID 86964799
3-(2-morpholin-4-yl-2-oxoethyl)-5-nitro-1,3-benzoxazol-2-one
CID 35353500

Frequently Asked Questions

What is the IUPAC name of 5-nitro-3-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]-1,3-benzoxazol-2-one?
The IUPAC name of 5-nitro-3-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]-1,3-benzoxazol-2-one (CID 86964767) is 5-nitro-3-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-nitro-3-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 5-nitro-3-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]-1,3-benzoxazol-2-one is O=c1oc2ccc([N+](=O)[O-])cc2n1CCCn1c(=O)oc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 5-nitro-3-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]-1,3-benzoxazol-2-one?
The InChIKey is VJIXMZRTXHDXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O8/c22-16-18(12-8-10(20(24)25)2-4-14(12)28-16)6-1-7-19-13-9-11(21(26)27)3-5-15(13)29-17(19)23/h2-5,8-9H,1,6-7H2.
What are the key properties of 5-nitro-3-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]-1,3-benzoxazol-2-one?
5-nitro-3-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]-1,3-benzoxazol-2-one has a molecular weight of 400.30 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-3-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 86964767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).