5-hydroxyhexyl 4-nitrobenzoate

C13H17NO5 — CID 68629782

IUPAC5-hydroxyhexyl 4-nitrobenzoate
SMILESCC(O)CCCCOC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H17NO5/c1-10(15)4-2-3-9-19-13(16)11-5-7-12(8-6-11)14(17)18/h5-8,10,15H,2-4,9H2,1H3
InChIKeyMJTZCXQLLMAIKA-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.30
Rot. Bonds7

About 5-hydroxyhexyl 4-nitrobenzoate

5-hydroxyhexyl 4-nitrobenzoate (PubChem CID 68629782) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is 5-hydroxyhexyl 4-nitrobenzoate.

Molecular Properties

Compound Name5-hydroxyhexyl 4-nitrobenzoate
PubChem CID68629782
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name5-hydroxyhexyl 4-nitrobenzoate
SMILESCC(O)CCCCOC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H17NO5/c1-10(15)4-2-3-9-19-13(16)11-5-7-12(8-6-11)14(17)18/h5-8,10,15H,2-4,9H2,1H3
InChIKeyMJTZCXQLLMAIKA-UHFFFAOYSA-N
XLogP2.30
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[(5R)-5-hydroxyhexyl] 4-nitrobenzoate
CID 68629778
5,6-dihydroxyhexyl 4-nitrobenzoate
CID 66963504
[(5S)-5-hydroxy-6-oxohexyl] 4-nitrobenzoate
CID 129017910
4-iodobutyl 4-nitrobenzoate
CID 11416781
2-butoxyethyl 4-nitrobenzoate
CID 3018330
3-(dibutylamino)propyl 4-nitrobenzoate;hydrochloride
CID 71315940
3-methylbutyl 4-[(4-nitrobenzoyl)amino]benzoate
CID 1118991
bis[2-(4-nitrobenzoyl)oxyethyl] nonanedioate
CID 174475254
4-[(4-methoxyphenyl)methoxy]butyl 4-nitrobenzoate
CID 15358066
2-cyanoethyl 4-nitrobenzoate
CID 71397538
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-nitrobenzoate
CID 2640474
2-(4-nitrobenzoyl)oxyethanesulfonic acid
CID 129061939

Frequently Asked Questions

What is the IUPAC name of 5-hydroxyhexyl 4-nitrobenzoate?
The IUPAC name of 5-hydroxyhexyl 4-nitrobenzoate (CID 68629782) is 5-hydroxyhexyl 4-nitrobenzoate.
What is the SMILES notation for 5-hydroxyhexyl 4-nitrobenzoate?
The canonical SMILES for 5-hydroxyhexyl 4-nitrobenzoate is CC(O)CCCCOC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-hydroxyhexyl 4-nitrobenzoate?
The InChIKey is MJTZCXQLLMAIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-10(15)4-2-3-9-19-13(16)11-5-7-12(8-6-11)14(17)18/h5-8,10,15H,2-4,9H2,1H3.
What are the key properties of 5-hydroxyhexyl 4-nitrobenzoate?
5-hydroxyhexyl 4-nitrobenzoate has a molecular weight of 267.28 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxyhexyl 4-nitrobenzoate is sourced from PubChem (CID 68629782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).