3-methyl-2-nitropent-2-enoic acid

C6H9NO4 — CID 91404222

IUPAC3-methyl-2-nitropent-2-enoic acid
SMILESCCC(C)=C(C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C6H9NO4/c1-3-4(2)5(6(8)9)7(10)11/h3H2,1-2H3,(H,8,9)
InChIKeyYBGGAUXYWNENRB-UHFFFAOYSA-N
MW159.14 g/mol
LogP1.03
Rot. Bonds3

About 3-methyl-2-nitropent-2-enoic acid

3-methyl-2-nitropent-2-enoic acid (PubChem CID 91404222) has the molecular formula C6H9NO4 and a molecular weight of 159.14 g/mol. Its IUPAC name is 3-methyl-2-nitropent-2-enoic acid.

Molecular Properties

Compound Name3-methyl-2-nitropent-2-enoic acid
PubChem CID91404222
Molecular FormulaC6H9NO4
Molecular Weight159.14 g/mol
Exact Mass159.05
IUPAC Name3-methyl-2-nitropent-2-enoic acid
SMILESCCC(C)=C(C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C6H9NO4/c1-3-4(2)5(6(8)9)7(10)11/h3H2,1-2H3,(H,8,9)
InChIKeyYBGGAUXYWNENRB-UHFFFAOYSA-N
XLogP1.03
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.14
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-methyl-2-nitropent-2-enoic acid?
The IUPAC name of 3-methyl-2-nitropent-2-enoic acid (CID 91404222) is 3-methyl-2-nitropent-2-enoic acid.
What is the SMILES notation for 3-methyl-2-nitropent-2-enoic acid?
The canonical SMILES for 3-methyl-2-nitropent-2-enoic acid is CCC(C)=C(C(=O)O)[N+](=O)[O-].
What is the InChIKey of 3-methyl-2-nitropent-2-enoic acid?
The InChIKey is YBGGAUXYWNENRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO4/c1-3-4(2)5(6(8)9)7(10)11/h3H2,1-2H3,(H,8,9).
What are the key properties of 3-methyl-2-nitropent-2-enoic acid?
3-methyl-2-nitropent-2-enoic acid has a molecular weight of 159.14 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-nitropent-2-enoic acid is sourced from PubChem (CID 91404222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).