2-[3-(3,5-dichlorophenyl)prop-2-enoxyamino]prop-2-enoic acid

C12H11Cl2NO3 — CID 56609109

IUPAC2-[3-(3,5-dichlorophenyl)prop-2-enoxyamino]prop-2-enoic acid
SMILESC=C(NOCC=Cc1cc(Cl)cc(Cl)c1)C(=O)O
InChIInChI=1S/C12H11Cl2NO3/c1-8(12(16)17)15-18-4-2-3-9-5-10(13)7-11(14)6-9/h2-3,5-7,15H,1,4H2,(H,16,17)
InChIKeyCGNHZVFUYOIQPY-UHFFFAOYSA-N
MW288.13 g/mol
LogP3.13
Rot. Bonds6

About 2-[3-(3,5-dichlorophenyl)prop-2-enoxyamino]prop-2-enoic acid

2-[3-(3,5-dichlorophenyl)prop-2-enoxyamino]prop-2-enoic acid (PubChem CID 56609109) has the molecular formula C12H11Cl2NO3 and a molecular weight of 288.13 g/mol. Its IUPAC name is 2-[3-(3,5-dichlorophenyl)prop-2-enoxyamino]prop-2-enoic acid.

Molecular Properties

Compound Name2-[3-(3,5-dichlorophenyl)prop-2-enoxyamino]prop-2-enoic acid
PubChem CID56609109
Molecular FormulaC12H11Cl2NO3
Molecular Weight288.13 g/mol
Exact Mass287.01
IUPAC Name2-[3-(3,5-dichlorophenyl)prop-2-enoxyamino]prop-2-enoic acid
SMILESC=C(NOCC=Cc1cc(Cl)cc(Cl)c1)C(=O)O
InChIInChI=1S/C12H11Cl2NO3/c1-8(12(16)17)15-18-4-2-3-9-5-10(13)7-11(14)6-9/h2-3,5-7,15H,1,4H2,(H,16,17)
InChIKeyCGNHZVFUYOIQPY-UHFFFAOYSA-N
XLogP3.13
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 ≤ 53.13
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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Related Compounds

2-[3-(3-Chlorophenyl)propoxyamino]-3-fluoroprop-2-enoic acid
CID 57066695
2-[3-(3-Chlorophenyl)prop-2-enoxyamino]-3-fluoroprop-2-enoic acid
CID 57121690
2-Amino-3-(3-chloro-4-fluorophenyl)prop-2-enoic acid
CID 164650886
2-(3-Phenylprop-2-enoxyamino)prop-2-enoic acid
CID 56609384
2-[3-(2-Chlorophenyl)prop-2-enoxyamino]prop-2-enoic acid
CID 56612000
2-[3-(5-Chloro-2-methylphenyl)prop-2-enoxyamino]prop-2-enoic acid
CID 56620641
2-[3-(4-Chlorophenyl)prop-2-enoxyamino]prop-2-enoic acid
CID 56637946
2-[3-(3-Chlorophenyl)propoxyamino]but-2-enoic acid
CID 56986382
2-[5-(3-Chlorophenyl)pentoxyamino]prop-2-enoic acid
CID 57026846
2-[3-(4-Chlorophenyl)propoxyamino]prop-2-enoic acid
CID 57054088
3,3-Dichloro-2-(3-phenylprop-2-enoxyamino)prop-2-enoic acid
CID 57084551
2-[3-(3-Chlorophenyl)prop-2-enoxyamino]prop-2-enoic acid
CID 57191375

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dichlorophenyl)prop-2-enoxyamino]prop-2-enoic acid?
The IUPAC name of 2-[3-(3,5-dichlorophenyl)prop-2-enoxyamino]prop-2-enoic acid (CID 56609109) is 2-[3-(3,5-dichlorophenyl)prop-2-enoxyamino]prop-2-enoic acid.
What is the SMILES notation for 2-[3-(3,5-dichlorophenyl)prop-2-enoxyamino]prop-2-enoic acid?
The canonical SMILES for 2-[3-(3,5-dichlorophenyl)prop-2-enoxyamino]prop-2-enoic acid is C=C(NOCC=Cc1cc(Cl)cc(Cl)c1)C(=O)O.
What is the InChIKey of 2-[3-(3,5-dichlorophenyl)prop-2-enoxyamino]prop-2-enoic acid?
The InChIKey is CGNHZVFUYOIQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2NO3/c1-8(12(16)17)15-18-4-2-3-9-5-10(13)7-11(14)6-9/h2-3,5-7,15H,1,4H2,(H,16,17).
What are the key properties of 2-[3-(3,5-dichlorophenyl)prop-2-enoxyamino]prop-2-enoic acid?
2-[3-(3,5-dichlorophenyl)prop-2-enoxyamino]prop-2-enoic acid has a molecular weight of 288.13 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dichlorophenyl)prop-2-enoxyamino]prop-2-enoic acid is sourced from PubChem (CID 56609109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).