3-methyl-3-(4-nitrophenyl)pentane-1,5-diol

C12H17NO4 — CID 156824681

IUPAC3-methyl-3-(4-nitrophenyl)pentane-1,5-diol
SMILESCC(CCO)(CCO)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H17NO4/c1-12(6-8-14,7-9-15)10-2-4-11(5-3-10)13(16)17/h2-5,14-15H,6-9H2,1H3
InChIKeyBSCQCJPNLKSNEJ-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.62
Rot. Bonds6

About 3-methyl-3-(4-nitrophenyl)pentane-1,5-diol

3-methyl-3-(4-nitrophenyl)pentane-1,5-diol (PubChem CID 156824681) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 3-methyl-3-(4-nitrophenyl)pentane-1,5-diol.

Molecular Properties

Compound Name3-methyl-3-(4-nitrophenyl)pentane-1,5-diol
PubChem CID156824681
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name3-methyl-3-(4-nitrophenyl)pentane-1,5-diol
SMILESCC(CCO)(CCO)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H17NO4/c1-12(6-8-14,7-9-15)10-2-4-11(5-3-10)13(16)17/h2-5,14-15H,6-9H2,1H3
InChIKeyBSCQCJPNLKSNEJ-UHFFFAOYSA-N
XLogP1.62
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.62
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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(4-nitrophenyl)pentane-1,5-diol?
The IUPAC name of 3-methyl-3-(4-nitrophenyl)pentane-1,5-diol (CID 156824681) is 3-methyl-3-(4-nitrophenyl)pentane-1,5-diol.
What is the SMILES notation for 3-methyl-3-(4-nitrophenyl)pentane-1,5-diol?
The canonical SMILES for 3-methyl-3-(4-nitrophenyl)pentane-1,5-diol is CC(CCO)(CCO)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-methyl-3-(4-nitrophenyl)pentane-1,5-diol?
The InChIKey is BSCQCJPNLKSNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-12(6-8-14,7-9-15)10-2-4-11(5-3-10)13(16)17/h2-5,14-15H,6-9H2,1H3.
What are the key properties of 3-methyl-3-(4-nitrophenyl)pentane-1,5-diol?
3-methyl-3-(4-nitrophenyl)pentane-1,5-diol has a molecular weight of 239.27 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(4-nitrophenyl)pentane-1,5-diol is sourced from PubChem (CID 156824681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).