4-methyl-6-(4-nitrophenyl)hexan-3-ol

C13H19NO3 — CID 63561837

IUPAC4-methyl-6-(4-nitrophenyl)hexan-3-ol
SMILESCCC(O)C(C)CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H19NO3/c1-3-13(15)10(2)4-5-11-6-8-12(9-7-11)14(16)17/h6-10,13,15H,3-5H2,1-2H3
InChIKeyHFIVVGPZVFWNSL-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.93
Rot. Bonds6

About 4-methyl-6-(4-nitrophenyl)hexan-3-ol

4-methyl-6-(4-nitrophenyl)hexan-3-ol (PubChem CID 63561837) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 4-methyl-6-(4-nitrophenyl)hexan-3-ol.

Molecular Properties

Compound Name4-methyl-6-(4-nitrophenyl)hexan-3-ol
PubChem CID63561837
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name4-methyl-6-(4-nitrophenyl)hexan-3-ol
SMILESCCC(O)C(C)CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H19NO3/c1-3-13(15)10(2)4-5-11-6-8-12(9-7-11)14(16)17/h6-10,13,15H,3-5H2,1-2H3
InChIKeyHFIVVGPZVFWNSL-UHFFFAOYSA-N
XLogP2.93
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-methyl-5-(4-nitrophenyl)pentan-2-amine
CID 60995952
4-methyl-6-(2-nitrophenyl)hexan-3-ol
CID 55222317
1-(4-chloro-3-ethylpentyl)-4-nitrobenzene
CID 63459265
1-(2-bromo-3-methylpentyl)-4-nitrobenzene
CID 63017985
5-methyl-1-(4-nitrophenyl)hexan-2-ol
CID 63017698
4-[3-methyl-2-[(4-nitrophenyl)methyl]pentyl]phenol
CID 57032263
4-[2-(4-nitrophenyl)ethylamino]butan-2-ol
CID 64912488
ethane;1-nitro-4-propylbenzene
CID 123575523
3-hydroxy-1-(4-nitrophenyl)butan-2-one
CID 90923881
(2R)-2-hydroxy-4-methyl-1-(4-nitrophenyl)pentan-3-one
CID 130433876
(3R,4S)-4-nitro-1-phenylhexan-3-ol
CID 101032365
2,3-dimethyl-4-(4-nitrophenyl)butanoic acid
CID 70037704

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-(4-nitrophenyl)hexan-3-ol?
The IUPAC name of 4-methyl-6-(4-nitrophenyl)hexan-3-ol (CID 63561837) is 4-methyl-6-(4-nitrophenyl)hexan-3-ol.
What is the SMILES notation for 4-methyl-6-(4-nitrophenyl)hexan-3-ol?
The canonical SMILES for 4-methyl-6-(4-nitrophenyl)hexan-3-ol is CCC(O)C(C)CCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-methyl-6-(4-nitrophenyl)hexan-3-ol?
The InChIKey is HFIVVGPZVFWNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-3-13(15)10(2)4-5-11-6-8-12(9-7-11)14(16)17/h6-10,13,15H,3-5H2,1-2H3.
What are the key properties of 4-methyl-6-(4-nitrophenyl)hexan-3-ol?
4-methyl-6-(4-nitrophenyl)hexan-3-ol has a molecular weight of 237.30 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-(4-nitrophenyl)hexan-3-ol is sourced from PubChem (CID 63561837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).