5-nitro-3-(4-oxohexyl)-1,3-benzoxazol-2-one

C13H14N2O5 — CID 106801710

IUPAC5-nitro-3-(4-oxohexyl)-1,3-benzoxazol-2-one
SMILESCCC(=O)CCCn1c(=O)oc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C13H14N2O5/c1-2-10(16)4-3-7-14-11-8-9(15(18)19)5-6-12(11)20-13(14)17/h5-6,8H,2-4,7H2,1H3
InChIKeyPUXZLCAFXXBGOV-UHFFFAOYSA-N
MW278.26 g/mol
LogP2.26
Rot. Bonds6

About 5-nitro-3-(4-oxohexyl)-1,3-benzoxazol-2-one

5-nitro-3-(4-oxohexyl)-1,3-benzoxazol-2-one (PubChem CID 106801710) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is 5-nitro-3-(4-oxohexyl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-nitro-3-(4-oxohexyl)-1,3-benzoxazol-2-one
PubChem CID106801710
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name5-nitro-3-(4-oxohexyl)-1,3-benzoxazol-2-one
SMILESCCC(=O)CCCn1c(=O)oc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C13H14N2O5/c1-2-10(16)4-3-7-14-11-8-9(15(18)19)5-6-12(11)20-13(14)17/h5-6,8H,2-4,7H2,1H3
InChIKeyPUXZLCAFXXBGOV-UHFFFAOYSA-N
XLogP2.26
TPSA95.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]-1,3-benzoxazol-2-one
CID 86964767
5-nitro-3-(2-oxobutyl)-1,3-benzoxazol-2-one
CID 62040396
3-(4-oxohexyl)-1,3-benzoxazol-2-one
CID 106801664
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
2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetohydrazide
CID 63578672
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[2-oxo-2-(propylamino)ethyl]butanamide
CID 18162823
2-[cyclopropyl-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]amino]propanoic acid
CID 119202590
N-[(2S)-1-aminopropan-2-yl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 120505501
N-[3-(methylamino)propyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride
CID 119430855
N'-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoyl]cyclopropanecarbohydrazide
CID 102604014
N-(2,6-diethylphenyl)-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 32892125

Frequently Asked Questions

What is the IUPAC name of 5-nitro-3-(4-oxohexyl)-1,3-benzoxazol-2-one?
The IUPAC name of 5-nitro-3-(4-oxohexyl)-1,3-benzoxazol-2-one (CID 106801710) is 5-nitro-3-(4-oxohexyl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-nitro-3-(4-oxohexyl)-1,3-benzoxazol-2-one?
The canonical SMILES for 5-nitro-3-(4-oxohexyl)-1,3-benzoxazol-2-one is CCC(=O)CCCn1c(=O)oc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 5-nitro-3-(4-oxohexyl)-1,3-benzoxazol-2-one?
The InChIKey is PUXZLCAFXXBGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5/c1-2-10(16)4-3-7-14-11-8-9(15(18)19)5-6-12(11)20-13(14)17/h5-6,8H,2-4,7H2,1H3.
What are the key properties of 5-nitro-3-(4-oxohexyl)-1,3-benzoxazol-2-one?
5-nitro-3-(4-oxohexyl)-1,3-benzoxazol-2-one has a molecular weight of 278.26 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-3-(4-oxohexyl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 106801710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).