5-methyl-1-(4-nitrophenyl)hexan-2-ol

C13H19NO3 — CID 63017698

IUPAC5-methyl-1-(4-nitrophenyl)hexan-2-ol
SMILESCC(C)CCC(O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H19NO3/c1-10(2)3-8-13(15)9-11-4-6-12(7-5-11)14(16)17/h4-7,10,13,15H,3,8-9H2,1-2H3
InChIKeyPDSIEEKEOKSVHG-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.93
Rot. Bonds6

About 5-methyl-1-(4-nitrophenyl)hexan-2-ol

5-methyl-1-(4-nitrophenyl)hexan-2-ol (PubChem CID 63017698) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 5-methyl-1-(4-nitrophenyl)hexan-2-ol.

Molecular Properties

Compound Name5-methyl-1-(4-nitrophenyl)hexan-2-ol
PubChem CID63017698
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name5-methyl-1-(4-nitrophenyl)hexan-2-ol
SMILESCC(C)CCC(O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H19NO3/c1-10(2)3-8-13(15)9-11-4-6-12(7-5-11)14(16)17/h4-7,10,13,15H,3,8-9H2,1-2H3
InChIKeyPDSIEEKEOKSVHG-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

(2R)-2-hydroxy-4-methyl-1-(4-nitrophenyl)pentan-3-one
CID 130433876
(1R)-1,2-bis(4-nitrophenyl)ethanol
CID 7046140
ethyl (3R)-3-hydroxy-4-(4-nitrophenyl)butanoate
CID 141390855
4-methyl-6-(4-nitrophenyl)hexan-3-ol
CID 63561837
2-methyl-3-(4-nitrophenyl)propan-1-amine
CID 83637269
(2R)-2-methyl-3-(4-nitrophenyl)propan-1-amine
CID 97000933
magnesium;2-[(4-nitrophenyl)methyl]propanedioate;dihydrate
CID 139719111
3-hydroxy-1-(4-nitrophenyl)butan-2-one
CID 90923881
1-(4-nitrophenyl)-5-thiophen-2-ylpentan-2-ol
CID 63016395
(3S)-3-methyl-4-(4-nitrophenyl)butanoic acid
CID 70958911
2,3-dimethyl-4-(4-nitrophenyl)butanoic acid
CID 70037704
(7S)-7-hydroxy-8-(4-nitrophenyl)-1-phenyloctan-4-one
CID 149061818

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(4-nitrophenyl)hexan-2-ol?
The IUPAC name of 5-methyl-1-(4-nitrophenyl)hexan-2-ol (CID 63017698) is 5-methyl-1-(4-nitrophenyl)hexan-2-ol.
What is the SMILES notation for 5-methyl-1-(4-nitrophenyl)hexan-2-ol?
The canonical SMILES for 5-methyl-1-(4-nitrophenyl)hexan-2-ol is CC(C)CCC(O)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-methyl-1-(4-nitrophenyl)hexan-2-ol?
The InChIKey is PDSIEEKEOKSVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-10(2)3-8-13(15)9-11-4-6-12(7-5-11)14(16)17/h4-7,10,13,15H,3,8-9H2,1-2H3.
What are the key properties of 5-methyl-1-(4-nitrophenyl)hexan-2-ol?
5-methyl-1-(4-nitrophenyl)hexan-2-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 5-methyl-1-(4-nitrophenyl)hexan-2-ol is sourced from PubChem (CID 63017698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).