5-methyl-2-nitro-3-oxohexanoic acid

C7H11NO5 — CID 130366368

IUPAC5-methyl-2-nitro-3-oxohexanoic acid
SMILESCC(C)CC(=O)C(C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C7H11NO5/c1-4(2)3-5(9)6(7(10)11)8(12)13/h4,6H,3H2,1-2H3,(H,10,11)
InChIKeyMALZEOKFTIOJNY-UHFFFAOYSA-N
MW189.17 g/mol
LogP0.33
Rot. Bonds5

About 5-methyl-2-nitro-3-oxohexanoic acid

5-methyl-2-nitro-3-oxohexanoic acid (PubChem CID 130366368) has the molecular formula C7H11NO5 and a molecular weight of 189.17 g/mol. Its IUPAC name is 5-methyl-2-nitro-3-oxohexanoic acid.

Molecular Properties

Compound Name5-methyl-2-nitro-3-oxohexanoic acid
PubChem CID130366368
Molecular FormulaC7H11NO5
Molecular Weight189.17 g/mol
Exact Mass189.06
IUPAC Name5-methyl-2-nitro-3-oxohexanoic acid
SMILESCC(C)CC(=O)C(C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C7H11NO5/c1-4(2)3-5(9)6(7(10)11)8(12)13/h4,6H,3H2,1-2H3,(H,10,11)
InChIKeyMALZEOKFTIOJNY-UHFFFAOYSA-N
XLogP0.33
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 50.33
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

3-methylbutanoic acid
CID 20849036
2-(2-methyl-3-nitrobutyl)butanedioic acid
CID 88894298
2-methylbutanedioic acid;nitric acid;yttrium
CID 58165002
argon;3-methylbutanoic acid
CID 158006921
CID 87948469
CID 87948469
hydrazine;3-methylbutanoic acid
CID 175217584
2-nitro-3-oxo-3-prop-2-enoxypropanoic acid
CID 88839090
2-hydroxy-3-nitrobutanoic acid
CID 55299089
3-methyl-4,4,4-trinitrobutanoic acid
CID 15312446
[(1S)-1-carboxy-3-methylbutyl]azanium nitrate
CID 139067720
1,1-dichloro-4-methylpentan-2-one
CID 5323818
potassium 5-methyl-3-(nitromethyl)hexanoic acid
CID 87239711

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-nitro-3-oxohexanoic acid?
The IUPAC name of 5-methyl-2-nitro-3-oxohexanoic acid (CID 130366368) is 5-methyl-2-nitro-3-oxohexanoic acid.
What is the SMILES notation for 5-methyl-2-nitro-3-oxohexanoic acid?
The canonical SMILES for 5-methyl-2-nitro-3-oxohexanoic acid is CC(C)CC(=O)C(C(=O)O)[N+](=O)[O-].
What is the InChIKey of 5-methyl-2-nitro-3-oxohexanoic acid?
The InChIKey is MALZEOKFTIOJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO5/c1-4(2)3-5(9)6(7(10)11)8(12)13/h4,6H,3H2,1-2H3,(H,10,11).
What are the key properties of 5-methyl-2-nitro-3-oxohexanoic acid?
5-methyl-2-nitro-3-oxohexanoic acid has a molecular weight of 189.17 g/mol, XLogP of 0.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-nitro-3-oxohexanoic acid is sourced from PubChem (CID 130366368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).