3,3-dichloro-2-(3-phenylprop-2-enoxyamino)prop-2-enoic acid

C12H11Cl2NO3 — CID 57084551

IUPAC3,3-dichloro-2-(3-phenylprop-2-enoxyamino)prop-2-enoic acid
SMILESO=C(O)C(NOCC=Cc1ccccc1)=C(Cl)Cl
InChIInChI=1S/C12H11Cl2NO3/c13-11(14)10(12(16)17)15-18-8-4-7-9-5-2-1-3-6-9/h1-7,15H,8H2,(H,16,17)
InChIKeyVQBUENFNVHBGSA-UHFFFAOYSA-N
MW288.13 g/mol
LogP2.95
Rot. Bonds6

About 3,3-dichloro-2-(3-phenylprop-2-enoxyamino)prop-2-enoic acid

3,3-dichloro-2-(3-phenylprop-2-enoxyamino)prop-2-enoic acid (PubChem CID 57084551) has the molecular formula C12H11Cl2NO3 and a molecular weight of 288.13 g/mol. Its IUPAC name is 3,3-dichloro-2-(3-phenylprop-2-enoxyamino)prop-2-enoic acid.

Molecular Properties

Compound Name3,3-dichloro-2-(3-phenylprop-2-enoxyamino)prop-2-enoic acid
PubChem CID57084551
Molecular FormulaC12H11Cl2NO3
Molecular Weight288.13 g/mol
Exact Mass287.01
IUPAC Name3,3-dichloro-2-(3-phenylprop-2-enoxyamino)prop-2-enoic acid
SMILESO=C(O)C(NOCC=Cc1ccccc1)=C(Cl)Cl
InChIInChI=1S/C12H11Cl2NO3/c13-11(14)10(12(16)17)15-18-8-4-7-9-5-2-1-3-6-9/h1-7,15H,8H2,(H,16,17)
InChIKeyVQBUENFNVHBGSA-UHFFFAOYSA-N
XLogP2.95
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.13
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dichloro-2-(3-phenylprop-2-enoxyamino)prop-2-enoic acid?
The IUPAC name of 3,3-dichloro-2-(3-phenylprop-2-enoxyamino)prop-2-enoic acid (CID 57084551) is 3,3-dichloro-2-(3-phenylprop-2-enoxyamino)prop-2-enoic acid.
What is the SMILES notation for 3,3-dichloro-2-(3-phenylprop-2-enoxyamino)prop-2-enoic acid?
The canonical SMILES for 3,3-dichloro-2-(3-phenylprop-2-enoxyamino)prop-2-enoic acid is O=C(O)C(NOCC=Cc1ccccc1)=C(Cl)Cl.
What is the InChIKey of 3,3-dichloro-2-(3-phenylprop-2-enoxyamino)prop-2-enoic acid?
The InChIKey is VQBUENFNVHBGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2NO3/c13-11(14)10(12(16)17)15-18-8-4-7-9-5-2-1-3-6-9/h1-7,15H,8H2,(H,16,17).
What are the key properties of 3,3-dichloro-2-(3-phenylprop-2-enoxyamino)prop-2-enoic acid?
3,3-dichloro-2-(3-phenylprop-2-enoxyamino)prop-2-enoic acid has a molecular weight of 288.13 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dichloro-2-(3-phenylprop-2-enoxyamino)prop-2-enoic acid is sourced from PubChem (CID 57084551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).