2-ethyl-3,5-dinitropentanoic acid

C7H12N2O6 — CID 20534546

IUPAC2-ethyl-3,5-dinitropentanoic acid
SMILESCCC(C(=O)O)C(CC[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C7H12N2O6/c1-2-5(7(10)11)6(9(14)15)3-4-8(12)13/h5-6H,2-4H2,1H3,(H,10,11)
InChIKeyFBLSGCASRHCXLB-UHFFFAOYSA-N
MW220.18 g/mol
LogP0.41
Rot. Bonds7

About 2-ethyl-3,5-dinitropentanoic acid

2-ethyl-3,5-dinitropentanoic acid (PubChem CID 20534546) has the molecular formula C7H12N2O6 and a molecular weight of 220.18 g/mol. Its IUPAC name is 2-ethyl-3,5-dinitropentanoic acid.

Molecular Properties

Compound Name2-ethyl-3,5-dinitropentanoic acid
PubChem CID20534546
Molecular FormulaC7H12N2O6
Molecular Weight220.18 g/mol
Exact Mass220.07
IUPAC Name2-ethyl-3,5-dinitropentanoic acid
SMILESCCC(C(=O)O)C(CC[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C7H12N2O6/c1-2-5(7(10)11)6(9(14)15)3-4-8(12)13/h5-6H,2-4H2,1H3,(H,10,11)
InChIKeyFBLSGCASRHCXLB-UHFFFAOYSA-N
XLogP0.41
TPSA123.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.18
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-ethyl-4-nitrobutan-1-ol
CID 74341087
2-methyl-5-nitropentanoic acid
CID 150498188
3-methyl-5-nitropentanoic acid
CID 21425108
(4S)-4-methyl-6-nitrohexan-3-one
CID 143166775
2-(1-nitroethyl)hexanoic acid
CID 88804455
2,3-diethyl-4-oxopentanoic acid
CID 20649735
2-ethyl-3-(3-methylbutyl)butanedioic acid
CID 174966498
2-hydroxy-2-nitroacetic acid
CID 57258933
2-nitrohexanoic acid
CID 57436977
2-methylpropanoic acid;2-nitroethane-1,1,1-triol
CID 174862802
(2R)-3-nitropentan-2-ol
CID 57147135
2-ethyl-3-sulfanylpentanoic acid
CID 175195304

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3,5-dinitropentanoic acid?
The IUPAC name of 2-ethyl-3,5-dinitropentanoic acid (CID 20534546) is 2-ethyl-3,5-dinitropentanoic acid.
What is the SMILES notation for 2-ethyl-3,5-dinitropentanoic acid?
The canonical SMILES for 2-ethyl-3,5-dinitropentanoic acid is CCC(C(=O)O)C(CC[N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 2-ethyl-3,5-dinitropentanoic acid?
The InChIKey is FBLSGCASRHCXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O6/c1-2-5(7(10)11)6(9(14)15)3-4-8(12)13/h5-6H,2-4H2,1H3,(H,10,11).
What are the key properties of 2-ethyl-3,5-dinitropentanoic acid?
2-ethyl-3,5-dinitropentanoic acid has a molecular weight of 220.18 g/mol, XLogP of 0.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3,5-dinitropentanoic acid is sourced from PubChem (CID 20534546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).