(2E)-2-[(E)-3-(3-chlorophenyl)prop-2-enoxy]iminopropanoic acid

C12H12ClNO3 — CID 13041001

IUPAC(2E)-2-[(E)-3-(3-chlorophenyl)prop-2-enoxy]iminopropanoic acid
SMILESC/C(=N\OC/C=C/c1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C12H12ClNO3/c1-9(12(15)16)14-17-7-3-5-10-4-2-6-11(13)8-10/h2-6,8H,7H2,1H3,(H,15,16)/b5-3+,14-9+
InChIKeyOKIBIDWYXSYAHQ-HNBAAQFOSA-N
MW253.69 g/mol
LogP2.83
Rot. Bonds5

About (2E)-2-[(E)-3-(3-chlorophenyl)prop-2-enoxy]iminopropanoic acid

(2E)-2-[(E)-3-(3-chlorophenyl)prop-2-enoxy]iminopropanoic acid (PubChem CID 13041001) has the molecular formula C12H12ClNO3 and a molecular weight of 253.69 g/mol. Its IUPAC name is (2E)-2-[(E)-3-(3-chlorophenyl)prop-2-enoxy]iminopropanoic acid.

Molecular Properties

Compound Name(2E)-2-[(E)-3-(3-chlorophenyl)prop-2-enoxy]iminopropanoic acid
PubChem CID13041001
Molecular FormulaC12H12ClNO3
Molecular Weight253.69 g/mol
Exact Mass253.05
IUPAC Name(2E)-2-[(E)-3-(3-chlorophenyl)prop-2-enoxy]iminopropanoic acid
SMILESC/C(=N\OC/C=C/c1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C12H12ClNO3/c1-9(12(15)16)14-17-7-3-5-10-4-2-6-11(13)8-10/h2-6,8H,7H2,1H3,(H,15,16)/b5-3+,14-9+
InChIKeyOKIBIDWYXSYAHQ-HNBAAQFOSA-N
XLogP2.83
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.69
LogP ≤ 52.83
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-(3-chlorophenyl)prop-2-enoxyimino]propanoic acid
CID 54154875
(2Z)-2-[(E)-3-phenylprop-2-enoxy]iminopropanoic acid
CID 88624450
2-(3-phenylprop-2-enoxyimino)propanoic acid;O-(3-phenylprop-2-enyl)hydroxylamine;hydrochloride
CID 88722523
2-[3-(3-methoxyphenyl)prop-2-enoxyimino]propanoic acid;O-[3-(3-methoxyphenyl)prop-2-enyl]hydroxylamine
CID 88722895
[(E)-3-(3-chlorophenyl)prop-2-enyl] 2-methylpropanoate
CID 168834310
2-[2-(3-chlorophenoxy)propoxyimino]propanoic acid
CID 54022537
5-(3-chlorophenyl)pent-4-enoic acid
CID 72993428
(2Z)-2-[(E)-3-phenylprop-2-enoxy]iminobutanoic acid
CID 88724096
ethyl 4-(3-chlorophenyl)but-3-enoate
CID 170795542
1-chloro-3-[(Z)-3-(4-methylphenoxy)prop-1-enyl]benzene
CID 54606183
(E)-3-(3-chlorophenyl)prop-2-ene-1-sulfonic acid
CID 132533790
tert-butyl-[3-(3-chlorophenyl)prop-2-enoxy]-dimethylsilane
CID 67464197

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(E)-3-(3-chlorophenyl)prop-2-enoxy]iminopropanoic acid?
The IUPAC name of (2E)-2-[(E)-3-(3-chlorophenyl)prop-2-enoxy]iminopropanoic acid (CID 13041001) is (2E)-2-[(E)-3-(3-chlorophenyl)prop-2-enoxy]iminopropanoic acid.
What is the SMILES notation for (2E)-2-[(E)-3-(3-chlorophenyl)prop-2-enoxy]iminopropanoic acid?
The canonical SMILES for (2E)-2-[(E)-3-(3-chlorophenyl)prop-2-enoxy]iminopropanoic acid is C/C(=N\OC/C=C/c1cccc(Cl)c1)C(=O)O.
What is the InChIKey of (2E)-2-[(E)-3-(3-chlorophenyl)prop-2-enoxy]iminopropanoic acid?
The InChIKey is OKIBIDWYXSYAHQ-HNBAAQFOSA-N. The full InChI is InChI=1S/C12H12ClNO3/c1-9(12(15)16)14-17-7-3-5-10-4-2-6-11(13)8-10/h2-6,8H,7H2,1H3,(H,15,16)/b5-3+,14-9+.
What are the key properties of (2E)-2-[(E)-3-(3-chlorophenyl)prop-2-enoxy]iminopropanoic acid?
(2E)-2-[(E)-3-(3-chlorophenyl)prop-2-enoxy]iminopropanoic acid has a molecular weight of 253.69 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(E)-3-(3-chlorophenyl)prop-2-enoxy]iminopropanoic acid is sourced from PubChem (CID 13041001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).