5,6-dihydroxyhexyl 4-nitrobenzoate

C13H17NO6 — CID 66963504

IUPAC5,6-dihydroxyhexyl 4-nitrobenzoate
SMILESO=C(OCCCCC(O)CO)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H17NO6/c15-9-12(16)3-1-2-8-20-13(17)10-4-6-11(7-5-10)14(18)19/h4-7,12,15-16H,1-3,8-9H2
InChIKeyKKVWRBSDNMONIZ-UHFFFAOYSA-N
MW283.28 g/mol
LogP1.28
Rot. Bonds8

About 5,6-dihydroxyhexyl 4-nitrobenzoate

5,6-dihydroxyhexyl 4-nitrobenzoate (PubChem CID 66963504) has the molecular formula C13H17NO6 and a molecular weight of 283.28 g/mol. Its IUPAC name is 5,6-dihydroxyhexyl 4-nitrobenzoate.

Molecular Properties

Compound Name5,6-dihydroxyhexyl 4-nitrobenzoate
PubChem CID66963504
Molecular FormulaC13H17NO6
Molecular Weight283.28 g/mol
Exact Mass283.11
IUPAC Name5,6-dihydroxyhexyl 4-nitrobenzoate
SMILESO=C(OCCCCC(O)CO)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H17NO6/c15-9-12(16)3-1-2-8-20-13(17)10-4-6-11(7-5-10)14(18)19/h4-7,12,15-16H,1-3,8-9H2
InChIKeyKKVWRBSDNMONIZ-UHFFFAOYSA-N
XLogP1.28
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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
[(5S)-5-hydroxy-6-oxohexyl] 4-nitrobenzoate
CID 129017910
4-iodobutyl 4-nitrobenzoate
CID 11416781
bis[2-(4-nitrobenzoyl)oxyethyl] nonanedioate
CID 174475254
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
6-[4-(4-cyanophenyl)phenoxy]hexyl 4-[4-[7-(4-nitrophenoxy)heptoxy]phenyl]benzoate
CID 122226116
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 5,6-dihydroxyhexyl 4-nitrobenzoate?
The IUPAC name of 5,6-dihydroxyhexyl 4-nitrobenzoate (CID 66963504) is 5,6-dihydroxyhexyl 4-nitrobenzoate.
What is the SMILES notation for 5,6-dihydroxyhexyl 4-nitrobenzoate?
The canonical SMILES for 5,6-dihydroxyhexyl 4-nitrobenzoate is O=C(OCCCCC(O)CO)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5,6-dihydroxyhexyl 4-nitrobenzoate?
The InChIKey is KKVWRBSDNMONIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6/c15-9-12(16)3-1-2-8-20-13(17)10-4-6-11(7-5-10)14(18)19/h4-7,12,15-16H,1-3,8-9H2.
What are the key properties of 5,6-dihydroxyhexyl 4-nitrobenzoate?
5,6-dihydroxyhexyl 4-nitrobenzoate has a molecular weight of 283.28 g/mol, XLogP of 1.28, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydroxyhexyl 4-nitrobenzoate is sourced from PubChem (CID 66963504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).