(2Z)-2-[(E)-3-phenylprop-2-enoxy]iminopropanoic acid

C12H13NO3 — CID 88624450

IUPAC(2Z)-2-[(E)-3-phenylprop-2-enoxy]iminopropanoic acid
SMILESC/C(=N/OC/C=C/c1ccccc1)C(=O)O
InChIInChI=1S/C12H13NO3/c1-10(12(14)15)13-16-9-5-8-11-6-3-2-4-7-11/h2-8H,9H2,1H3,(H,14,15)/b8-5+,13-10-
InChIKeyJPDDKDFIXZXYRU-NSCBVSHOSA-N
MW219.24 g/mol
LogP2.18
Rot. Bonds5

About (2Z)-2-[(E)-3-phenylprop-2-enoxy]iminopropanoic acid

(2Z)-2-[(E)-3-phenylprop-2-enoxy]iminopropanoic acid (PubChem CID 88624450) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is (2Z)-2-[(E)-3-phenylprop-2-enoxy]iminopropanoic acid.

Molecular Properties

Compound Name(2Z)-2-[(E)-3-phenylprop-2-enoxy]iminopropanoic acid
PubChem CID88624450
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name(2Z)-2-[(E)-3-phenylprop-2-enoxy]iminopropanoic acid
SMILESC/C(=N/OC/C=C/c1ccccc1)C(=O)O
InChIInChI=1S/C12H13NO3/c1-10(12(14)15)13-16-9-5-8-11-6-3-2-4-7-11/h2-8H,9H2,1H3,(H,14,15)/b8-5+,13-10-
InChIKeyJPDDKDFIXZXYRU-NSCBVSHOSA-N
XLogP2.18
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-phenylprop-2-enoxyimino)propanoic acid;O-(3-phenylprop-2-enyl)hydroxylamine;hydrochloride
CID 88722523
2-[3-(3-chlorophenyl)prop-2-enoxyimino]propanoic acid
CID 54154875
(2E)-2-[(E)-3-(3-chlorophenyl)prop-2-enoxy]iminopropanoic acid
CID 13041001
(2Z)-2-[(E)-3-phenylprop-2-enoxy]iminobutanoic acid
CID 88724096
2-[3-(3-methoxyphenyl)prop-2-enoxyimino]propanoic acid;O-[3-(3-methoxyphenyl)prop-2-enyl]hydroxylamine
CID 88722895
[(E)-3-phenylprop-2-enyl] nitrite
CID 13161442
methane;[(E)-3-phenylprop-2-enyl] acetate
CID 161124319
methane;3-phenylprop-2-enyl acetate
CID 161251880
2-(3-phenylprop-2-enylhydrazinylidene)propanoic acid
CID 73183669
(E)-5-[(E)-3-phenylprop-2-enoxy]pent-3-en-2-one
CID 11310468
2-methylprop-2-enoic acid;3-phenylprop-2-enyl 2-methylprop-2-enoate
CID 137350549
2-prop-2-enoxyiminopropanoic acid
CID 54318593

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(E)-3-phenylprop-2-enoxy]iminopropanoic acid?
The IUPAC name of (2Z)-2-[(E)-3-phenylprop-2-enoxy]iminopropanoic acid (CID 88624450) is (2Z)-2-[(E)-3-phenylprop-2-enoxy]iminopropanoic acid.
What is the SMILES notation for (2Z)-2-[(E)-3-phenylprop-2-enoxy]iminopropanoic acid?
The canonical SMILES for (2Z)-2-[(E)-3-phenylprop-2-enoxy]iminopropanoic acid is C/C(=N/OC/C=C/c1ccccc1)C(=O)O.
What is the InChIKey of (2Z)-2-[(E)-3-phenylprop-2-enoxy]iminopropanoic acid?
The InChIKey is JPDDKDFIXZXYRU-NSCBVSHOSA-N. The full InChI is InChI=1S/C12H13NO3/c1-10(12(14)15)13-16-9-5-8-11-6-3-2-4-7-11/h2-8H,9H2,1H3,(H,14,15)/b8-5+,13-10-.
What are the key properties of (2Z)-2-[(E)-3-phenylprop-2-enoxy]iminopropanoic acid?
(2Z)-2-[(E)-3-phenylprop-2-enoxy]iminopropanoic acid has a molecular weight of 219.24 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(E)-3-phenylprop-2-enoxy]iminopropanoic acid is sourced from PubChem (CID 88624450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).