2-(3-phenylprop-2-enoxyimino)propanoic acid;O-(3-phenylprop-2-enyl)hydroxylamine;hydrochloride

C21H25ClN2O4 — CID 88722523

IUPAC2-(3-phenylprop-2-enoxyimino)propanoic acid;O-(3-phenylprop-2-enyl)hydroxylamine;hydrochloride
SMILESCC(=NOCC=Cc1ccccc1)C(=O)O.Cl.NOCC=Cc1ccccc1
InChIInChI=1S/C12H13NO3.C9H11NO.ClH/c1-10(12(14)15)13-16-9-5-8-11-6-3-2-4-7-11;10-11-8-4-7-9-5-2-1-3-6-9;/h2-8H,9H2,1H3,(H,14,15);1-7H,8,10H2;1H
InChIKeyRKSZAOLBJDITOQ-UHFFFAOYSA-N
MW404.89 g/mol
LogP4.19
Rot. Bonds8

About 2-(3-phenylprop-2-enoxyimino)propanoic acid;O-(3-phenylprop-2-enyl)hydroxylamine;hydrochloride

2-(3-phenylprop-2-enoxyimino)propanoic acid;O-(3-phenylprop-2-enyl)hydroxylamine;hydrochloride (PubChem CID 88722523) has the molecular formula C21H25ClN2O4 and a molecular weight of 404.89 g/mol. Its IUPAC name is 2-(3-phenylprop-2-enoxyimino)propanoic acid;O-(3-phenylprop-2-enyl)hydroxylamine;hydrochloride.

Molecular Properties

Compound Name2-(3-phenylprop-2-enoxyimino)propanoic acid;O-(3-phenylprop-2-enyl)hydroxylamine;hydrochloride
PubChem CID88722523
Molecular FormulaC21H25ClN2O4
Molecular Weight404.89 g/mol
Exact Mass404.15
IUPAC Name2-(3-phenylprop-2-enoxyimino)propanoic acid;O-(3-phenylprop-2-enyl)hydroxylamine;hydrochloride
SMILESCC(=NOCC=Cc1ccccc1)C(=O)O.Cl.NOCC=Cc1ccccc1
InChIInChI=1S/C12H13NO3.C9H11NO.ClH/c1-10(12(14)15)13-16-9-5-8-11-6-3-2-4-7-11;10-11-8-4-7-9-5-2-1-3-6-9;/h2-8H,9H2,1H3,(H,14,15);1-7H,8,10H2;1H
InChIKeyRKSZAOLBJDITOQ-UHFFFAOYSA-N
XLogP4.19
TPSA94.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.89
LogP ≤ 54.19
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-[(E)-3-phenylprop-2-enoxy]iminopropanoic acid
CID 88624450
2-[3-(3-methoxyphenyl)prop-2-enoxyimino]propanoic acid;O-[3-(3-methoxyphenyl)prop-2-enyl]hydroxylamine
CID 88722895
(2E)-2-[(E)-3-(3-chlorophenyl)prop-2-enoxy]iminopropanoic acid
CID 13041001
2-[3-(3-chlorophenyl)prop-2-enoxyimino]propanoic acid
CID 54154875
(2Z)-2-[(E)-3-phenylprop-2-enoxy]iminobutanoic acid
CID 88724096
2-(2-methyl-3-phenylprop-2-enoxy)iminopropanoic acid;O-(2-methyl-3-phenylprop-2-enyl)hydroxylamine;hydrochloride
CID 173425848
methane;[(E)-3-phenylprop-2-enyl] acetate
CID 161124319
methane;3-phenylprop-2-enyl acetate
CID 161251880
[(E)-3-phenylprop-2-enyl] nitrite
CID 13161442
2-methylprop-2-enoic acid;3-phenylprop-2-enyl 2-methylprop-2-enoate
CID 137350549
2-prop-2-enoxyiminopropanoic acid
CID 54318593
2-(3-phenylprop-2-enylhydrazinylidene)propanoic acid
CID 73183669

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenylprop-2-enoxyimino)propanoic acid;O-(3-phenylprop-2-enyl)hydroxylamine;hydrochloride?
The IUPAC name of 2-(3-phenylprop-2-enoxyimino)propanoic acid;O-(3-phenylprop-2-enyl)hydroxylamine;hydrochloride (CID 88722523) is 2-(3-phenylprop-2-enoxyimino)propanoic acid;O-(3-phenylprop-2-enyl)hydroxylamine;hydrochloride.
What is the SMILES notation for 2-(3-phenylprop-2-enoxyimino)propanoic acid;O-(3-phenylprop-2-enyl)hydroxylamine;hydrochloride?
The canonical SMILES for 2-(3-phenylprop-2-enoxyimino)propanoic acid;O-(3-phenylprop-2-enyl)hydroxylamine;hydrochloride is CC(=NOCC=Cc1ccccc1)C(=O)O.Cl.NOCC=Cc1ccccc1.
What is the InChIKey of 2-(3-phenylprop-2-enoxyimino)propanoic acid;O-(3-phenylprop-2-enyl)hydroxylamine;hydrochloride?
The InChIKey is RKSZAOLBJDITOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3.C9H11NO.ClH/c1-10(12(14)15)13-16-9-5-8-11-6-3-2-4-7-11;10-11-8-4-7-9-5-2-1-3-6-9;/h2-8H,9H2,1H3,(H,14,15);1-7H,8,10H2;1H.
What are the key properties of 2-(3-phenylprop-2-enoxyimino)propanoic acid;O-(3-phenylprop-2-enyl)hydroxylamine;hydrochloride?
2-(3-phenylprop-2-enoxyimino)propanoic acid;O-(3-phenylprop-2-enyl)hydroxylamine;hydrochloride has a molecular weight of 404.89 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylprop-2-enoxyimino)propanoic acid;O-(3-phenylprop-2-enyl)hydroxylamine;hydrochloride is sourced from PubChem (CID 88722523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).