2-nitro-3-oxo-3-prop-2-enoxypropanoic acid

C6H7NO6 — CID 88839090

IUPAC2-nitro-3-oxo-3-prop-2-enoxypropanoic acid
SMILESC=CCOC(=O)C(C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C6H7NO6/c1-2-3-13-6(10)4(5(8)9)7(11)12/h2,4H,1,3H2,(H,8,9)
InChIKeyIPDPFJLNOJWTBX-UHFFFAOYSA-N
MW189.12 g/mol
LogP-0.55
Rot. Bonds5

About 2-nitro-3-oxo-3-prop-2-enoxypropanoic acid

2-nitro-3-oxo-3-prop-2-enoxypropanoic acid (PubChem CID 88839090) has the molecular formula C6H7NO6 and a molecular weight of 189.12 g/mol. Its IUPAC name is 2-nitro-3-oxo-3-prop-2-enoxypropanoic acid.

Molecular Properties

Compound Name2-nitro-3-oxo-3-prop-2-enoxypropanoic acid
PubChem CID88839090
Molecular FormulaC6H7NO6
Molecular Weight189.12 g/mol
Exact Mass189.03
IUPAC Name2-nitro-3-oxo-3-prop-2-enoxypropanoic acid
SMILESC=CCOC(=O)C(C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C6H7NO6/c1-2-3-13-6(10)4(5(8)9)7(11)12/h2,4H,1,3H2,(H,8,9)
InChIKeyIPDPFJLNOJWTBX-UHFFFAOYSA-N
XLogP-0.55
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.12
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

hydroxylamine;prop-2-enyl nitrate
CID 173242040
prop-2-enyl 2-aminopropanoate
CID 91515395
bis(prop-2-enyl) 2-hydroxypropanedioate
CID 14329928
2-amino-3-(hydroxymethyl)-4-oxo-4-prop-2-enoxybutanoic acid
CID 174428685
4-O-nitro 1-O-prop-2-enyl butanedioate
CID 174474916
ethane;propane;prop-2-enyl 2-methylpropanoate
CID 158123161
[(2S)-1-oxo-1-prop-2-enoxypropan-2-yl]azanium chloride
CID 10877479
prop-2-enyl 2-methylpent-4-enoate
CID 59817388
CID 58877383
CID 58877383
prop-2-enyl (2S)-3-amino-2-methylpropanoate
CID 59815575
prop-2-enyl 2-(2-nitrophenyl)propanoate
CID 101449684
(3R)-3-amino-4-oxo-4-prop-2-enoxybutanoic acid
CID 142645674

Frequently Asked Questions

What is the IUPAC name of 2-nitro-3-oxo-3-prop-2-enoxypropanoic acid?
The IUPAC name of 2-nitro-3-oxo-3-prop-2-enoxypropanoic acid (CID 88839090) is 2-nitro-3-oxo-3-prop-2-enoxypropanoic acid.
What is the SMILES notation for 2-nitro-3-oxo-3-prop-2-enoxypropanoic acid?
The canonical SMILES for 2-nitro-3-oxo-3-prop-2-enoxypropanoic acid is C=CCOC(=O)C(C(=O)O)[N+](=O)[O-].
What is the InChIKey of 2-nitro-3-oxo-3-prop-2-enoxypropanoic acid?
The InChIKey is IPDPFJLNOJWTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO6/c1-2-3-13-6(10)4(5(8)9)7(11)12/h2,4H,1,3H2,(H,8,9).
What are the key properties of 2-nitro-3-oxo-3-prop-2-enoxypropanoic acid?
2-nitro-3-oxo-3-prop-2-enoxypropanoic acid has a molecular weight of 189.12 g/mol, XLogP of -0.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-3-oxo-3-prop-2-enoxypropanoic acid is sourced from PubChem (CID 88839090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).