2-nitropent-2-enoic acid

C5H7NO4 — CID 150880149

IUPAC2-nitropent-2-enoic acid
SMILESCCC=C(C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C5H7NO4/c1-2-3-4(5(7)8)6(9)10/h3H,2H2,1H3,(H,7,8)
InChIKeyKVVOSYYVAALVDB-UHFFFAOYSA-N
MW145.11 g/mol
LogP0.64
Rot. Bonds3

About 2-nitropent-2-enoic acid

2-nitropent-2-enoic acid (PubChem CID 150880149) has the molecular formula C5H7NO4 and a molecular weight of 145.11 g/mol. Its IUPAC name is 2-nitropent-2-enoic acid.

Molecular Properties

Compound Name2-nitropent-2-enoic acid
PubChem CID150880149
Molecular FormulaC5H7NO4
Molecular Weight145.11 g/mol
Exact Mass145.04
IUPAC Name2-nitropent-2-enoic acid
SMILESCCC=C(C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C5H7NO4/c1-2-3-4(5(7)8)6(9)10/h3H,2H2,1H3,(H,7,8)
InChIKeyKVVOSYYVAALVDB-UHFFFAOYSA-N
XLogP0.64
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.11
LogP ≤ 50.64
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 2-nitropent-2-enoic acid?
The IUPAC name of 2-nitropent-2-enoic acid (CID 150880149) is 2-nitropent-2-enoic acid.
What is the SMILES notation for 2-nitropent-2-enoic acid?
The canonical SMILES for 2-nitropent-2-enoic acid is CCC=C(C(=O)O)[N+](=O)[O-].
What is the InChIKey of 2-nitropent-2-enoic acid?
The InChIKey is KVVOSYYVAALVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO4/c1-2-3-4(5(7)8)6(9)10/h3H,2H2,1H3,(H,7,8).
What are the key properties of 2-nitropent-2-enoic acid?
2-nitropent-2-enoic acid has a molecular weight of 145.11 g/mol, XLogP of 0.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitropent-2-enoic acid is sourced from PubChem (CID 150880149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).