2-(1-nitroethyl)hexanoic acid

C8H15NO4 — CID 88804455

IUPAC2-(1-nitroethyl)hexanoic acid
SMILESCCCCC(C(=O)O)C(C)[N+](=O)[O-]
InChIInChI=1S/C8H15NO4/c1-3-4-5-7(8(10)11)6(2)9(12)13/h6-7H,3-5H2,1-2H3,(H,10,11)
InChIKeyCQVUPFMZZYOAHH-UHFFFAOYSA-N
MW189.21 g/mol
LogP1.54
Rot. Bonds6

About 2-(1-nitroethyl)hexanoic acid

2-(1-nitroethyl)hexanoic acid (PubChem CID 88804455) has the molecular formula C8H15NO4 and a molecular weight of 189.21 g/mol. Its IUPAC name is 2-(1-nitroethyl)hexanoic acid.

Molecular Properties

Compound Name2-(1-nitroethyl)hexanoic acid
PubChem CID88804455
Molecular FormulaC8H15NO4
Molecular Weight189.21 g/mol
Exact Mass189.10
IUPAC Name2-(1-nitroethyl)hexanoic acid
SMILESCCCCC(C(=O)O)C(C)[N+](=O)[O-]
InChIInChI=1S/C8H15NO4/c1-3-4-5-7(8(10)11)6(2)9(12)13/h6-7H,3-5H2,1-2H3,(H,10,11)
InChIKeyCQVUPFMZZYOAHH-UHFFFAOYSA-N
XLogP1.54
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 51.54
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

2-nitrohexanoic acid
CID 57436977
2-butyl-3-methylbutanedioic acid;gold
CID 174979510
(3R)-2-nitroheptan-3-ol
CID 57225952
2,3-di(icosyl)butanedioic acid
CID 140519407
2-hexadecyl-3-octadecylbutanedioic acid
CID 21183607
2-nitroheptanoic acid
CID 22237024
2-butylpropanedioic acid;dihydrochloride
CID 87134690
2-nitrooxyhexanoic acid
CID 13130235
2-(1-hydroxyethyl)nonanoic acid
CID 87790479
2-dodecyl-3-(22-methyltricosyl)butanedioic acid
CID 139823859
2-methyl-3-octadecylbutanedioic acid
CID 21183584
magnesium;2-butylpropanedioic acid;hydride
CID 174337936

Frequently Asked Questions

What is the IUPAC name of 2-(1-nitroethyl)hexanoic acid?
The IUPAC name of 2-(1-nitroethyl)hexanoic acid (CID 88804455) is 2-(1-nitroethyl)hexanoic acid.
What is the SMILES notation for 2-(1-nitroethyl)hexanoic acid?
The canonical SMILES for 2-(1-nitroethyl)hexanoic acid is CCCCC(C(=O)O)C(C)[N+](=O)[O-].
What is the InChIKey of 2-(1-nitroethyl)hexanoic acid?
The InChIKey is CQVUPFMZZYOAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4/c1-3-4-5-7(8(10)11)6(2)9(12)13/h6-7H,3-5H2,1-2H3,(H,10,11).
What are the key properties of 2-(1-nitroethyl)hexanoic acid?
2-(1-nitroethyl)hexanoic acid has a molecular weight of 189.21 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-nitroethyl)hexanoic acid is sourced from PubChem (CID 88804455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).