3-(3-nitrophenyl)pentane-2,4-diol

C11H15NO4 — CID 10376360

IUPAC3-(3-nitrophenyl)pentane-2,4-diol
SMILESCC(O)C(c1cccc([N+](=O)[O-])c1)C(C)O
InChIInChI=1S/C11H15NO4/c1-7(13)11(8(2)14)9-4-3-5-10(6-9)12(15)16/h3-8,11,13-14H,1-2H3
InChIKeyFRPXQFAYPJXVTR-UHFFFAOYSA-N
MW225.24 g/mol
LogP1.44
Rot. Bonds4

About 3-(3-nitrophenyl)pentane-2,4-diol

3-(3-nitrophenyl)pentane-2,4-diol (PubChem CID 10376360) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is 3-(3-nitrophenyl)pentane-2,4-diol.

Molecular Properties

Compound Name3-(3-nitrophenyl)pentane-2,4-diol
PubChem CID10376360
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name3-(3-nitrophenyl)pentane-2,4-diol
SMILESCC(O)C(c1cccc([N+](=O)[O-])c1)C(C)O
InChIInChI=1S/C11H15NO4/c1-7(13)11(8(2)14)9-4-3-5-10(6-9)12(15)16/h3-8,11,13-14H,1-2H3
InChIKeyFRPXQFAYPJXVTR-UHFFFAOYSA-N
XLogP1.44
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-methyl-3-(3-nitrophenyl)pentan-2-ol
CID 56637223
(1S,2R)-1-amino-1-(3-nitrophenyl)propan-2-ol
CID 130639568
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562
1-(1-fluoroethyl)-3-nitrobenzene
CID 139245530
molecular hydrogen;1-nitro-3-propan-2-ylbenzene
CID 167689608
(1R,2S)-2-methyl-1-(3-nitrophenyl)propane-1,3-diol
CID 46854012
(S)-(3-nitrophenyl)-phenylmethanol
CID 15984760
1-(3-nitrophenyl)ethanamine;hydrochloride
CID 23105088
trichloro-[(1S)-1-(3-nitrophenyl)ethyl]silane
CID 10636842
2-hydroxy-2-(3-nitrophenyl)acetate
CID 19968019
[(2S)-2-hydroxy-2-(3-nitrophenyl)ethyl]-di(propan-2-yl)azanium
CID 7334170
(1R)-2,2,2-trichloro-1-(3-nitrophenyl)ethanol
CID 6922856

Frequently Asked Questions

What is the IUPAC name of 3-(3-nitrophenyl)pentane-2,4-diol?
The IUPAC name of 3-(3-nitrophenyl)pentane-2,4-diol (CID 10376360) is 3-(3-nitrophenyl)pentane-2,4-diol.
What is the SMILES notation for 3-(3-nitrophenyl)pentane-2,4-diol?
The canonical SMILES for 3-(3-nitrophenyl)pentane-2,4-diol is CC(O)C(c1cccc([N+](=O)[O-])c1)C(C)O.
What is the InChIKey of 3-(3-nitrophenyl)pentane-2,4-diol?
The InChIKey is FRPXQFAYPJXVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-7(13)11(8(2)14)9-4-3-5-10(6-9)12(15)16/h3-8,11,13-14H,1-2H3.
What are the key properties of 3-(3-nitrophenyl)pentane-2,4-diol?
3-(3-nitrophenyl)pentane-2,4-diol has a molecular weight of 225.24 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitrophenyl)pentane-2,4-diol is sourced from PubChem (CID 10376360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).