(2S)-2-(4-nitrobenzoyl)oxyhexanoic acid

C13H15NO6 — CID 71382838

IUPAC(2S)-2-(4-nitrobenzoyl)oxyhexanoic acid
SMILESCCCC[C@H](OC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C13H15NO6/c1-2-3-4-11(12(15)16)20-13(17)9-5-7-10(8-6-9)14(18)19/h5-8,11H,2-4H2,1H3,(H,15,16)/t11-/m0/s1
InChIKeyYWCHJZVOAKWDLD-NSHDSACASA-N
MW281.26 g/mol
LogP2.39
Rot. Bonds7

About (2S)-2-(4-nitrobenzoyl)oxyhexanoic acid

(2S)-2-(4-nitrobenzoyl)oxyhexanoic acid (PubChem CID 71382838) has the molecular formula C13H15NO6 and a molecular weight of 281.26 g/mol. Its IUPAC name is (2S)-2-(4-nitrobenzoyl)oxyhexanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-nitrobenzoyl)oxyhexanoic acid
PubChem CID71382838
Molecular FormulaC13H15NO6
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Name(2S)-2-(4-nitrobenzoyl)oxyhexanoic acid
SMILESCCCC[C@H](OC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C13H15NO6/c1-2-3-4-11(12(15)16)20-13(17)9-5-7-10(8-6-9)14(18)19/h5-8,11H,2-4H2,1H3,(H,15,16)/t11-/m0/s1
InChIKeyYWCHJZVOAKWDLD-NSHDSACASA-N
XLogP2.39
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1,1,1-trifluorooctan-2-yl 4-nitrobenzoate
CID 15219530
pentan-3-yl 4-nitrobenzoate
CID 91720901
butan-2-yl 4-nitrobenzoate
CID 591695
2-ethylhexyl 4-nitrobenzoate
CID 591313
2-acetyloxy-4-(4-nitrophenyl)butanoic acid
CID 21286801
2-chloro-1-(4-nitrophenyl)hexan-1-one
CID 174799830
diethyl 2-[1-(4-nitrophenyl)pentyl]propanedioate
CID 11792240
[(4S)-hept-1-en-4-yl] 4-nitrobenzoate
CID 10106809
(6-hydroxy-6-methylheptan-2-yl) 4-nitrobenzoate
CID 170788041
(2-ethenylidene-1-phenylhexyl) 4-nitrobenzoate
CID 53236048
2-butoxyethyl 4-nitrobenzoate
CID 3018330
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-butoxybenzoate
CID 126190529

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-nitrobenzoyl)oxyhexanoic acid?
The IUPAC name of (2S)-2-(4-nitrobenzoyl)oxyhexanoic acid (CID 71382838) is (2S)-2-(4-nitrobenzoyl)oxyhexanoic acid.
What is the SMILES notation for (2S)-2-(4-nitrobenzoyl)oxyhexanoic acid?
The canonical SMILES for (2S)-2-(4-nitrobenzoyl)oxyhexanoic acid is CCCC[C@H](OC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O.
What is the InChIKey of (2S)-2-(4-nitrobenzoyl)oxyhexanoic acid?
The InChIKey is YWCHJZVOAKWDLD-NSHDSACASA-N. The full InChI is InChI=1S/C13H15NO6/c1-2-3-4-11(12(15)16)20-13(17)9-5-7-10(8-6-9)14(18)19/h5-8,11H,2-4H2,1H3,(H,15,16)/t11-/m0/s1.
What are the key properties of (2S)-2-(4-nitrobenzoyl)oxyhexanoic acid?
(2S)-2-(4-nitrobenzoyl)oxyhexanoic acid has a molecular weight of 281.26 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-nitrobenzoyl)oxyhexanoic acid is sourced from PubChem (CID 71382838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).