2-nitrohexanoic acid

C6H11NO4 — CID 57436977

IUPAC2-nitrohexanoic acid
SMILESCCCCC(C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C6H11NO4/c1-2-3-4-5(6(8)9)7(10)11/h5H,2-4H2,1H3,(H,8,9)
InChIKeyBOVWCHJGJQJKQA-UHFFFAOYSA-N
MW161.16 g/mol
LogP0.91
Rot. Bonds5

About 2-nitrohexanoic acid

2-nitrohexanoic acid (PubChem CID 57436977) has the molecular formula C6H11NO4 and a molecular weight of 161.16 g/mol. Its IUPAC name is 2-nitrohexanoic acid.

Molecular Properties

Compound Name2-nitrohexanoic acid
PubChem CID57436977
Molecular FormulaC6H11NO4
Molecular Weight161.16 g/mol
Exact Mass161.07
IUPAC Name2-nitrohexanoic acid
SMILESCCCCC(C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C6H11NO4/c1-2-3-4-5(6(8)9)7(10)11/h5H,2-4H2,1H3,(H,8,9)
InChIKeyBOVWCHJGJQJKQA-UHFFFAOYSA-N
XLogP0.91
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 50.91
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-nitroheptanoic acid
CID 22237024
N,N-diethyl-2-nitrohexanamide
CID 15581421
2-(1-nitroethyl)hexanoic acid
CID 88804455
4-nitrononan-3-one
CID 13140430
2-butylpropanedioic acid;dihydrochloride
CID 87134690
2-nitrooxyhexanoic acid
CID 13130235
10-nitrooctadecan-9-one
CID 174715744
magnesium;2-butylpropanedioic acid;hydride
CID 174337936
azanium 5-nitrododecan-4-one
CID 21447408
4-methylsulfinyl-2-nitrobutanoic acid
CID 175248806
(8E,11E,14E,17E)-2-nitroicosa-8,11,14,17-tetraenoic acid
CID 89405287
barium(2+);hydride;4-nitrodecan-5-one
CID 173462508

Frequently Asked Questions

What is the IUPAC name of 2-nitrohexanoic acid?
The IUPAC name of 2-nitrohexanoic acid (CID 57436977) is 2-nitrohexanoic acid.
What is the SMILES notation for 2-nitrohexanoic acid?
The canonical SMILES for 2-nitrohexanoic acid is CCCCC(C(=O)O)[N+](=O)[O-].
What is the InChIKey of 2-nitrohexanoic acid?
The InChIKey is BOVWCHJGJQJKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO4/c1-2-3-4-5(6(8)9)7(10)11/h5H,2-4H2,1H3,(H,8,9).
What are the key properties of 2-nitrohexanoic acid?
2-nitrohexanoic acid has a molecular weight of 161.16 g/mol, XLogP of 0.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitrohexanoic acid is sourced from PubChem (CID 57436977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).