[(5S)-5-hydroxy-6-oxohexyl] 4-nitrobenzoate

C13H15NO6 — CID 129017910

IUPAC[(5S)-5-hydroxy-6-oxohexyl] 4-nitrobenzoate
SMILESO=C[C@@H](O)CCCCOC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H15NO6/c15-9-12(16)3-1-2-8-20-13(17)10-4-6-11(7-5-10)14(18)19/h4-7,9,12,16H,1-3,8H2/t12-/m0/s1
InChIKeyPMUJFUZSRHIDLK-LBPRGKRZSA-N
MW281.26 g/mol
LogP1.48
Rot. Bonds8

About [(5S)-5-hydroxy-6-oxohexyl] 4-nitrobenzoate

[(5S)-5-hydroxy-6-oxohexyl] 4-nitrobenzoate (PubChem CID 129017910) has the molecular formula C13H15NO6 and a molecular weight of 281.26 g/mol. Its IUPAC name is [(5S)-5-hydroxy-6-oxohexyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(5S)-5-hydroxy-6-oxohexyl] 4-nitrobenzoate
PubChem CID129017910
Molecular FormulaC13H15NO6
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Name[(5S)-5-hydroxy-6-oxohexyl] 4-nitrobenzoate
SMILESO=C[C@@H](O)CCCCOC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H15NO6/c15-9-12(16)3-1-2-8-20-13(17)10-4-6-11(7-5-10)14(18)19/h4-7,9,12,16H,1-3,8H2/t12-/m0/s1
InChIKeyPMUJFUZSRHIDLK-LBPRGKRZSA-N
XLogP1.48
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-hydroxyhexyl 4-nitrobenzoate
CID 68629782
[(5R)-5-hydroxyhexyl] 4-nitrobenzoate
CID 68629778
5,6-dihydroxyhexyl 4-nitrobenzoate
CID 66963504
4-iodobutyl 4-nitrobenzoate
CID 11416781
bis[2-(4-nitrobenzoyl)oxyethyl] nonanedioate
CID 174475254
[(5R,6S)-5-formyl-6-nitro-9-oxodecyl] benzoate
CID 135006330
2-cyanoethyl 4-nitrobenzoate
CID 71397538
2-(4-nitrobenzoyl)oxyethanesulfonic acid
CID 129061939
2-butoxyethyl 4-nitrobenzoate
CID 3018330
3-(dibutylamino)propyl 4-nitrobenzoate;hydrochloride
CID 71315940
2-[(4-nitrobenzoyl)-[2-(4-nitrobenzoyl)oxyethyl]amino]ethyl 4-nitrobenzoate
CID 71331099
5-[4-(4-cyanophenyl)phenoxy]pentyl 4-[4-[6-(4-nitrophenoxy)hexoxy]phenyl]benzoate
CID 102582544

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-hydroxy-6-oxohexyl] 4-nitrobenzoate?
The IUPAC name of [(5S)-5-hydroxy-6-oxohexyl] 4-nitrobenzoate (CID 129017910) is [(5S)-5-hydroxy-6-oxohexyl] 4-nitrobenzoate.
What is the SMILES notation for [(5S)-5-hydroxy-6-oxohexyl] 4-nitrobenzoate?
The canonical SMILES for [(5S)-5-hydroxy-6-oxohexyl] 4-nitrobenzoate is O=C[C@@H](O)CCCCOC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(5S)-5-hydroxy-6-oxohexyl] 4-nitrobenzoate?
The InChIKey is PMUJFUZSRHIDLK-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H15NO6/c15-9-12(16)3-1-2-8-20-13(17)10-4-6-11(7-5-10)14(18)19/h4-7,9,12,16H,1-3,8H2/t12-/m0/s1.
What are the key properties of [(5S)-5-hydroxy-6-oxohexyl] 4-nitrobenzoate?
[(5S)-5-hydroxy-6-oxohexyl] 4-nitrobenzoate has a molecular weight of 281.26 g/mol, XLogP of 1.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-hydroxy-6-oxohexyl] 4-nitrobenzoate is sourced from PubChem (CID 129017910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).