3-methyl-4,4,4-trinitrobutanoic acid

C5H7N3O8 — CID 15312446

IUPAC3-methyl-4,4,4-trinitrobutanoic acid
SMILESCC(CC(=O)O)C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C5H7N3O8/c1-3(2-4(9)10)5(6(11)12,7(13)14)8(15)16/h3H,2H2,1H3,(H,9,10)
InChIKeyVEFNGFSLJMROBJ-UHFFFAOYSA-N
MW237.12 g/mol
LogP-0.42
Rot. Bonds6

About 3-methyl-4,4,4-trinitrobutanoic acid

3-methyl-4,4,4-trinitrobutanoic acid (PubChem CID 15312446) has the molecular formula C5H7N3O8 and a molecular weight of 237.12 g/mol. Its IUPAC name is 3-methyl-4,4,4-trinitrobutanoic acid.

Molecular Properties

Compound Name3-methyl-4,4,4-trinitrobutanoic acid
PubChem CID15312446
Molecular FormulaC5H7N3O8
Molecular Weight237.12 g/mol
Exact Mass237.02
IUPAC Name3-methyl-4,4,4-trinitrobutanoic acid
SMILESCC(CC(=O)O)C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C5H7N3O8/c1-3(2-4(9)10)5(6(11)12,7(13)14)8(15)16/h3H,2H2,1H3,(H,9,10)
InChIKeyVEFNGFSLJMROBJ-UHFFFAOYSA-N
XLogP-0.42
TPSA166.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.12
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

(2S)-2-amino-4-methyl-5,5,5-trinitropentanoic acid
CID 102254090
2-methylbutanedioic acid;nitric acid;yttrium
CID 58165002
3-methyl-5-nitropentanoic acid
CID 21425108
2,2,3,3,4-pentamethylhexanedioic acid
CID 88799291
2-(2-methyl-3-nitrobutyl)butanedioic acid
CID 88894298
3-methylbutanoic acid
CID 20849036
5-methyl-2-nitro-3-oxohexanoic acid
CID 130366368
3-butan-2-yloxycarbonyl-4-methyl-4-nitropentanoic acid
CID 87709717
potassium 5-methyl-3-(nitromethyl)hexanoic acid
CID 87239711
argon;3-methylbutanoic acid
CID 158006921
CID 87948469
CID 87948469
4-methyl-3-(4-methylphenyl)-4-nitropentanoic acid
CID 171718996

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4,4,4-trinitrobutanoic acid?
The IUPAC name of 3-methyl-4,4,4-trinitrobutanoic acid (CID 15312446) is 3-methyl-4,4,4-trinitrobutanoic acid.
What is the SMILES notation for 3-methyl-4,4,4-trinitrobutanoic acid?
The canonical SMILES for 3-methyl-4,4,4-trinitrobutanoic acid is CC(CC(=O)O)C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 3-methyl-4,4,4-trinitrobutanoic acid?
The InChIKey is VEFNGFSLJMROBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O8/c1-3(2-4(9)10)5(6(11)12,7(13)14)8(15)16/h3H,2H2,1H3,(H,9,10).
What are the key properties of 3-methyl-4,4,4-trinitrobutanoic acid?
3-methyl-4,4,4-trinitrobutanoic acid has a molecular weight of 237.12 g/mol, XLogP of -0.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4,4,4-trinitrobutanoic acid is sourced from PubChem (CID 15312446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).