(3S)-3-hydroxy-1-(3-nitrophenyl)octan-1-one

C14H19NO4 — CID 100969148

IUPAC(3S)-3-hydroxy-1-(3-nitrophenyl)octan-1-one
SMILESCCCCC[C@H](O)CC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H19NO4/c1-2-3-4-8-13(16)10-14(17)11-6-5-7-12(9-11)15(18)19/h5-7,9,13,16H,2-4,8,10H2,1H3/t13-/m0/s1
InChIKeyIZBKHAXEMHLTBG-ZDUSSCGKSA-N
MW265.31 g/mol
LogP3.11
Rot. Bonds8

About (3S)-3-hydroxy-1-(3-nitrophenyl)octan-1-one

(3S)-3-hydroxy-1-(3-nitrophenyl)octan-1-one (PubChem CID 100969148) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is (3S)-3-hydroxy-1-(3-nitrophenyl)octan-1-one.

Molecular Properties

Compound Name(3S)-3-hydroxy-1-(3-nitrophenyl)octan-1-one
PubChem CID100969148
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name(3S)-3-hydroxy-1-(3-nitrophenyl)octan-1-one
SMILESCCCCC[C@H](O)CC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H19NO4/c1-2-3-4-8-13(16)10-14(17)11-6-5-7-12(9-11)15(18)19/h5-7,9,13,16H,2-4,8,10H2,1H3/t13-/m0/s1
InChIKeyIZBKHAXEMHLTBG-ZDUSSCGKSA-N
XLogP3.11
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-(3-nitrophenyl)hexan-1-one
CID 12026868
3-hydroxy-1-phenyloctan-1-one
CID 11127809
1-(3-nitrophenyl)-2-pentylsulfanylethanone
CID 107752547
N-[2-(heptan-2-ylamino)-2-oxoethyl]-3-nitrobenzamide
CID 51185717
2-[butyl(ethyl)amino]-1-(3-nitrophenyl)ethanone
CID 43219886
3-nitro-N-[2-(octan-2-ylamino)-2-oxoethyl]benzamide
CID 51185866
2-(3-nitrophenyl)heptanoic acid
CID 22640684
2-chloro-1-(3-nitrophenyl)ethanone
CID 7437
(3R)-3-methyl-1-(4-nitrophenyl)nonan-1-one
CID 70960327
2-acetamido-4-(3-nitrophenyl)-4-oxobutanoic acid
CID 11747938
N-(1-aminohexan-2-yl)-3-nitrobenzamide
CID 80698081
2-(dimethylamino)-1-(3-nitrophenyl)ethanone
CID 43219662

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-1-(3-nitrophenyl)octan-1-one?
The IUPAC name of (3S)-3-hydroxy-1-(3-nitrophenyl)octan-1-one (CID 100969148) is (3S)-3-hydroxy-1-(3-nitrophenyl)octan-1-one.
What is the SMILES notation for (3S)-3-hydroxy-1-(3-nitrophenyl)octan-1-one?
The canonical SMILES for (3S)-3-hydroxy-1-(3-nitrophenyl)octan-1-one is CCCCC[C@H](O)CC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (3S)-3-hydroxy-1-(3-nitrophenyl)octan-1-one?
The InChIKey is IZBKHAXEMHLTBG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H19NO4/c1-2-3-4-8-13(16)10-14(17)11-6-5-7-12(9-11)15(18)19/h5-7,9,13,16H,2-4,8,10H2,1H3/t13-/m0/s1.
What are the key properties of (3S)-3-hydroxy-1-(3-nitrophenyl)octan-1-one?
(3S)-3-hydroxy-1-(3-nitrophenyl)octan-1-one has a molecular weight of 265.31 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-1-(3-nitrophenyl)octan-1-one is sourced from PubChem (CID 100969148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).