2-acetyl-2-nitrohexanoic acid

C8H13NO5 — CID 130366242

IUPAC2-acetyl-2-nitrohexanoic acid
SMILESCCCCC(C(C)=O)(C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C8H13NO5/c1-3-4-5-8(6(2)10,7(11)12)9(13)14/h3-5H2,1-2H3,(H,11,12)
InChIKeyIFIQKJCYUWOYMT-UHFFFAOYSA-N
MW203.19 g/mol
LogP0.87
Rot. Bonds6

About 2-acetyl-2-nitrohexanoic acid

2-acetyl-2-nitrohexanoic acid (PubChem CID 130366242) has the molecular formula C8H13NO5 and a molecular weight of 203.19 g/mol. Its IUPAC name is 2-acetyl-2-nitrohexanoic acid.

Molecular Properties

Compound Name2-acetyl-2-nitrohexanoic acid
PubChem CID130366242
Molecular FormulaC8H13NO5
Molecular Weight203.19 g/mol
Exact Mass203.08
IUPAC Name2-acetyl-2-nitrohexanoic acid
SMILESCCCCC(C(C)=O)(C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C8H13NO5/c1-3-4-5-8(6(2)10,7(11)12)9(13)14/h3-5H2,1-2H3,(H,11,12)
InChIKeyIFIQKJCYUWOYMT-UHFFFAOYSA-N
XLogP0.87
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.19
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-butyl-2-nitroheptan-1-ol
CID 87201188
pentane-1,1,1-tricarboxylic acid
CID 19386814
2-nitro-2-pentylheptan-1-ol
CID 87201094
3-butyl-3-hydroxyheptan-2-one
CID 11521205
2-butyl-2-methylhexanoic acid
CID 15930803
2-hexyl-2-nitrononan-1-ol
CID 87201075
2-nitro-2-propyloctan-1-ol
CID 87201120
2-butyl-2-chlorohexanoic acid
CID 178066863
3-amino-3-butylheptan-2-one
CID 59925813
2,2-dimethylhexanoic acid;hydrochloride
CID 87873074
2,2-diacetyl-3-oxobutanoic acid;ethylalumane
CID 175226019
2,2-diethylhexanoic acid;indigane
CID 175172164

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-2-nitrohexanoic acid?
The IUPAC name of 2-acetyl-2-nitrohexanoic acid (CID 130366242) is 2-acetyl-2-nitrohexanoic acid.
What is the SMILES notation for 2-acetyl-2-nitrohexanoic acid?
The canonical SMILES for 2-acetyl-2-nitrohexanoic acid is CCCCC(C(C)=O)(C(=O)O)[N+](=O)[O-].
What is the InChIKey of 2-acetyl-2-nitrohexanoic acid?
The InChIKey is IFIQKJCYUWOYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO5/c1-3-4-5-8(6(2)10,7(11)12)9(13)14/h3-5H2,1-2H3,(H,11,12).
What are the key properties of 2-acetyl-2-nitrohexanoic acid?
2-acetyl-2-nitrohexanoic acid has a molecular weight of 203.19 g/mol, XLogP of 0.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-2-nitrohexanoic acid is sourced from PubChem (CID 130366242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).