3-ethyl-3-(3-nitrophenyl)pentane-1,5-diol

C13H19NO4 — CID 23001021

IUPAC3-ethyl-3-(3-nitrophenyl)pentane-1,5-diol
SMILESCCC(CCO)(CCO)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H19NO4/c1-2-13(6-8-15,7-9-16)11-4-3-5-12(10-11)14(17)18/h3-5,10,15-16H,2,6-9H2,1H3
InChIKeyPWBYIBZGEOAWQN-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.01
Rot. Bonds7

About 3-ethyl-3-(3-nitrophenyl)pentane-1,5-diol

3-ethyl-3-(3-nitrophenyl)pentane-1,5-diol (PubChem CID 23001021) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-ethyl-3-(3-nitrophenyl)pentane-1,5-diol.

Molecular Properties

Compound Name3-ethyl-3-(3-nitrophenyl)pentane-1,5-diol
PubChem CID23001021
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name3-ethyl-3-(3-nitrophenyl)pentane-1,5-diol
SMILESCCC(CCO)(CCO)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H19NO4/c1-2-13(6-8-15,7-9-16)11-4-3-5-12(10-11)14(17)18/h3-5,10,15-16H,2,6-9H2,1H3
InChIKeyPWBYIBZGEOAWQN-UHFFFAOYSA-N
XLogP2.01
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.01
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

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CID 7494
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CID 27054
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CID 104058
4,6,6-Trimethyl-2-methylidene-1-[(4-nitrophenyl)methyl]cyclohex-3-en-1-ol
CID 10517398
1-tert-Butyl-3-nitrobenzene
CID 90005
3-(4-Nitrophenyl)propan-1-ol
CID 13423051
2-(2-Methyl-3-nitrophenyl)ethan-1-ol
CID 11998857
(1E,4E)-1-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5-(3-nitrophenyl)penta-1,4-dien-3-one
CID 44591145
3-(3-Nitrophenyl)propan-1-ol
CID 11332842
4-Nitrobenzenebutanol
CID 590869
5-Nitro-1,3-benzenedimethanol
CID 603032

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-(3-nitrophenyl)pentane-1,5-diol?
The IUPAC name of 3-ethyl-3-(3-nitrophenyl)pentane-1,5-diol (CID 23001021) is 3-ethyl-3-(3-nitrophenyl)pentane-1,5-diol.
What is the SMILES notation for 3-ethyl-3-(3-nitrophenyl)pentane-1,5-diol?
The canonical SMILES for 3-ethyl-3-(3-nitrophenyl)pentane-1,5-diol is CCC(CCO)(CCO)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-ethyl-3-(3-nitrophenyl)pentane-1,5-diol?
The InChIKey is PWBYIBZGEOAWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-2-13(6-8-15,7-9-16)11-4-3-5-12(10-11)14(17)18/h3-5,10,15-16H,2,6-9H2,1H3.
What are the key properties of 3-ethyl-3-(3-nitrophenyl)pentane-1,5-diol?
3-ethyl-3-(3-nitrophenyl)pentane-1,5-diol has a molecular weight of 253.30 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-(3-nitrophenyl)pentane-1,5-diol is sourced from PubChem (CID 23001021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).