(2E)-2-prop-2-enoxyiminopropanoic acid;O-prop-2-enylhydroxylamine

C9H16N2O4 — CID 88723475

IUPAC(2E)-2-prop-2-enoxyiminopropanoic acid;O-prop-2-enylhydroxylamine
SMILESC=CCO/N=C(\C)C(=O)O.C=CCON
InChIInChI=1S/C6H9NO3.C3H7NO/c1-3-4-10-7-5(2)6(8)9;1-2-3-5-4/h3H,1,4H2,2H3,(H,8,9);2H,1,3-4H2/b7-5+;
InChIKeyOMNSZEJPEMULDC-GZOLSCHFSA-N
MW216.24 g/mol
LogP0.71
Rot. Bonds6

About (2E)-2-prop-2-enoxyiminopropanoic acid;O-prop-2-enylhydroxylamine

(2E)-2-prop-2-enoxyiminopropanoic acid;O-prop-2-enylhydroxylamine (PubChem CID 88723475) has the molecular formula C9H16N2O4 and a molecular weight of 216.24 g/mol. Its IUPAC name is (2E)-2-prop-2-enoxyiminopropanoic acid;O-prop-2-enylhydroxylamine.

Molecular Properties

Compound Name(2E)-2-prop-2-enoxyiminopropanoic acid;O-prop-2-enylhydroxylamine
PubChem CID88723475
Molecular FormulaC9H16N2O4
Molecular Weight216.24 g/mol
Exact Mass216.11
IUPAC Name(2E)-2-prop-2-enoxyiminopropanoic acid;O-prop-2-enylhydroxylamine
SMILESC=CCO/N=C(\C)C(=O)O.C=CCON
InChIInChI=1S/C6H9NO3.C3H7NO/c1-3-4-10-7-5(2)6(8)9;1-2-3-5-4/h3H,1,4H2,2H3,(H,8,9);2H,1,3-4H2/b7-5+;
InChIKeyOMNSZEJPEMULDC-GZOLSCHFSA-N
XLogP0.71
TPSA94.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-prop-2-enoxyiminopropanoic acid
CID 54318593
2-(3-phenylprop-2-enoxyimino)propanoic acid;O-(3-phenylprop-2-enyl)hydroxylamine;hydrochloride
CID 88722523
(2Z)-2-ethoxyiminopropanoic acid
CID 55298228
2-[3-(3-methoxyphenyl)prop-2-enoxyimino]propanoic acid;O-[3-(3-methoxyphenyl)prop-2-enyl]hydroxylamine
CID 88722895
(2E)-2-prop-2-enoxyiminopropan-1-amine
CID 58684746
4-bromo-3-oxo-2-prop-2-enoxyiminobutanoic acid
CID 88744471
(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetic acid
CID 88500468
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetic acid
CID 12766146
N-prop-2-enoxypentan-3-imine
CID 174974673
2-prop-2-enoxyiminopropanedioate;silver
CID 118523482
disilver;2-prop-2-enoxyiminopropanedioate
CID 118523479
ethyl 3-bromo-2-prop-2-enoxyiminopropanoate
CID 118021342

Frequently Asked Questions

What is the IUPAC name of (2E)-2-prop-2-enoxyiminopropanoic acid;O-prop-2-enylhydroxylamine?
The IUPAC name of (2E)-2-prop-2-enoxyiminopropanoic acid;O-prop-2-enylhydroxylamine (CID 88723475) is (2E)-2-prop-2-enoxyiminopropanoic acid;O-prop-2-enylhydroxylamine.
What is the SMILES notation for (2E)-2-prop-2-enoxyiminopropanoic acid;O-prop-2-enylhydroxylamine?
The canonical SMILES for (2E)-2-prop-2-enoxyiminopropanoic acid;O-prop-2-enylhydroxylamine is C=CCO/N=C(\C)C(=O)O.C=CCON.
What is the InChIKey of (2E)-2-prop-2-enoxyiminopropanoic acid;O-prop-2-enylhydroxylamine?
The InChIKey is OMNSZEJPEMULDC-GZOLSCHFSA-N. The full InChI is InChI=1S/C6H9NO3.C3H7NO/c1-3-4-10-7-5(2)6(8)9;1-2-3-5-4/h3H,1,4H2,2H3,(H,8,9);2H,1,3-4H2/b7-5+;.
What are the key properties of (2E)-2-prop-2-enoxyiminopropanoic acid;O-prop-2-enylhydroxylamine?
(2E)-2-prop-2-enoxyiminopropanoic acid;O-prop-2-enylhydroxylamine has a molecular weight of 216.24 g/mol, XLogP of 0.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-prop-2-enoxyiminopropanoic acid;O-prop-2-enylhydroxylamine is sourced from PubChem (CID 88723475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).