5-hydroxy-4-methyl-2-methylidene-4-nitropentanoic acid

C7H11NO5 — CID 130301213

IUPAC5-hydroxy-4-methyl-2-methylidene-4-nitropentanoic acid
SMILESC=C(CC(C)(CO)[N+](=O)[O-])C(=O)O
InChIInChI=1S/C7H11NO5/c1-5(6(10)11)3-7(2,4-9)8(12)13/h9H,1,3-4H2,2H3,(H,10,11)
InChIKeyRNBMQMBATUDUPB-UHFFFAOYSA-N
MW189.17 g/mol
LogP0.05
Rot. Bonds5

About 5-hydroxy-4-methyl-2-methylidene-4-nitropentanoic acid

5-hydroxy-4-methyl-2-methylidene-4-nitropentanoic acid (PubChem CID 130301213) has the molecular formula C7H11NO5 and a molecular weight of 189.17 g/mol. Its IUPAC name is 5-hydroxy-4-methyl-2-methylidene-4-nitropentanoic acid.

Molecular Properties

Compound Name5-hydroxy-4-methyl-2-methylidene-4-nitropentanoic acid
PubChem CID130301213
Molecular FormulaC7H11NO5
Molecular Weight189.17 g/mol
Exact Mass189.06
IUPAC Name5-hydroxy-4-methyl-2-methylidene-4-nitropentanoic acid
SMILESC=C(CC(C)(CO)[N+](=O)[O-])C(=O)O
InChIInChI=1S/C7H11NO5/c1-5(6(10)11)3-7(2,4-9)8(12)13/h9H,1,3-4H2,2H3,(H,10,11)
InChIKeyRNBMQMBATUDUPB-UHFFFAOYSA-N
XLogP0.05
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4-methyl-2-methylidene-4-nitropentanoic acid?
The IUPAC name of 5-hydroxy-4-methyl-2-methylidene-4-nitropentanoic acid (CID 130301213) is 5-hydroxy-4-methyl-2-methylidene-4-nitropentanoic acid.
What is the SMILES notation for 5-hydroxy-4-methyl-2-methylidene-4-nitropentanoic acid?
The canonical SMILES for 5-hydroxy-4-methyl-2-methylidene-4-nitropentanoic acid is C=C(CC(C)(CO)[N+](=O)[O-])C(=O)O.
What is the InChIKey of 5-hydroxy-4-methyl-2-methylidene-4-nitropentanoic acid?
The InChIKey is RNBMQMBATUDUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO5/c1-5(6(10)11)3-7(2,4-9)8(12)13/h9H,1,3-4H2,2H3,(H,10,11).
What are the key properties of 5-hydroxy-4-methyl-2-methylidene-4-nitropentanoic acid?
5-hydroxy-4-methyl-2-methylidene-4-nitropentanoic acid has a molecular weight of 189.17 g/mol, XLogP of 0.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4-methyl-2-methylidene-4-nitropentanoic acid is sourced from PubChem (CID 130301213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).