(3-methyl-4-nitrobut-2-enyl)phosphonic acid

C5H10NO5P — CID 173442339

IUPAC(3-methyl-4-nitrobut-2-enyl)phosphonic acid
SMILESCC(=CCP(=O)(O)O)C[N+](=O)[O-]
InChIInChI=1S/C5H10NO5P/c1-5(4-6(7)8)2-3-12(9,10)11/h2H,3-4H2,1H3,(H2,9,10,11)
InChIKeyZVVRFPIFLXOAMX-UHFFFAOYSA-N
MW195.11 g/mol
LogP0.39
Rot. Bonds4

About (3-methyl-4-nitrobut-2-enyl)phosphonic acid

(3-methyl-4-nitrobut-2-enyl)phosphonic acid (PubChem CID 173442339) has the molecular formula C5H10NO5P and a molecular weight of 195.11 g/mol. Its IUPAC name is (3-methyl-4-nitrobut-2-enyl)phosphonic acid.

Molecular Properties

Compound Name(3-methyl-4-nitrobut-2-enyl)phosphonic acid
PubChem CID173442339
Molecular FormulaC5H10NO5P
Molecular Weight195.11 g/mol
Exact Mass195.03
IUPAC Name(3-methyl-4-nitrobut-2-enyl)phosphonic acid
SMILESCC(=CCP(=O)(O)O)C[N+](=O)[O-]
InChIInChI=1S/C5H10NO5P/c1-5(4-6(7)8)2-3-12(9,10)11/h2H,3-4H2,1H3,(H2,9,10,11)
InChIKeyZVVRFPIFLXOAMX-UHFFFAOYSA-N
XLogP0.39
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.11
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-bromo-2-methyl-1-nitrobut-2-ene
CID 88778707
[(E)-3-methyl-4-nitrobut-2-enyl] nitrate
CID 23263221
phosphonomethylazanium nitrate
CID 88813834
hexadecanoic acid;3-methyl-4-nitrobut-2-en-1-ol
CID 173441559
3,5-dinitrobenzoic acid;3-methyl-4-nitrobut-2-en-1-ol
CID 173441540
iron;2-nitroacetate;diacetate
CID 173438416
2,7-dimethyl-1,8-dinitrooct-6-ene-2,5-diol
CID 88779491
4-phosphonobut-2-enylphosphonic acid
CID 54391538
[(E)-4-phosphonobut-2-enyl]phosphonic acid
CID 19104465
2-nitroacetyl fluoride
CID 22614011
(6E)-2,6-dimethyl-9-nitronona-2,6-diene
CID 10535934
4-methyl-5-nitro-2-nitrosopent-3-enamide
CID 57239396

Frequently Asked Questions

What is the IUPAC name of (3-methyl-4-nitrobut-2-enyl)phosphonic acid?
The IUPAC name of (3-methyl-4-nitrobut-2-enyl)phosphonic acid (CID 173442339) is (3-methyl-4-nitrobut-2-enyl)phosphonic acid.
What is the SMILES notation for (3-methyl-4-nitrobut-2-enyl)phosphonic acid?
The canonical SMILES for (3-methyl-4-nitrobut-2-enyl)phosphonic acid is CC(=CCP(=O)(O)O)C[N+](=O)[O-].
What is the InChIKey of (3-methyl-4-nitrobut-2-enyl)phosphonic acid?
The InChIKey is ZVVRFPIFLXOAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10NO5P/c1-5(4-6(7)8)2-3-12(9,10)11/h2H,3-4H2,1H3,(H2,9,10,11).
What are the key properties of (3-methyl-4-nitrobut-2-enyl)phosphonic acid?
(3-methyl-4-nitrobut-2-enyl)phosphonic acid has a molecular weight of 195.11 g/mol, XLogP of 0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-4-nitrobut-2-enyl)phosphonic acid is sourced from PubChem (CID 173442339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).