3,3-dichloro-2-[(4-chlorobenzoyl)amino]prop-2-enoic acid

C10H6Cl3NO3 — CID 843328

IUPAC3,3-dichloro-2-[(4-chlorobenzoyl)amino]prop-2-enoic acid
SMILESO=C(O)C(NC(=O)c1ccc(Cl)cc1)=C(Cl)Cl
InChIInChI=1S/C10H6Cl3NO3/c11-6-3-1-5(2-4-6)9(15)14-7(8(12)13)10(16)17/h1-4H,(H,14,15)(H,16,17)
InChIKeyFDIWPUNLGXQNPP-UHFFFAOYSA-N
MW294.52 g/mol
LogP2.80
Rot. Bonds3

About 3,3-dichloro-2-[(4-chlorobenzoyl)amino]prop-2-enoic acid

3,3-dichloro-2-[(4-chlorobenzoyl)amino]prop-2-enoic acid (PubChem CID 843328) has the molecular formula C10H6Cl3NO3 and a molecular weight of 294.52 g/mol. Its IUPAC name is 3,3-dichloro-2-[(4-chlorobenzoyl)amino]prop-2-enoic acid.

Molecular Properties

Compound Name3,3-dichloro-2-[(4-chlorobenzoyl)amino]prop-2-enoic acid
PubChem CID843328
Molecular FormulaC10H6Cl3NO3
Molecular Weight294.52 g/mol
Exact Mass292.94
IUPAC Name3,3-dichloro-2-[(4-chlorobenzoyl)amino]prop-2-enoic acid
SMILESO=C(O)C(NC(=O)c1ccc(Cl)cc1)=C(Cl)Cl
InChIInChI=1S/C10H6Cl3NO3/c11-6-3-1-5(2-4-6)9(15)14-7(8(12)13)10(16)17/h1-4H,(H,14,15)(H,16,17)
InChIKeyFDIWPUNLGXQNPP-UHFFFAOYSA-N
XLogP2.80
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.52
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dichloro-2-[(4-chlorobenzoyl)amino]prop-2-enoic acid?
The IUPAC name of 3,3-dichloro-2-[(4-chlorobenzoyl)amino]prop-2-enoic acid (CID 843328) is 3,3-dichloro-2-[(4-chlorobenzoyl)amino]prop-2-enoic acid.
What is the SMILES notation for 3,3-dichloro-2-[(4-chlorobenzoyl)amino]prop-2-enoic acid?
The canonical SMILES for 3,3-dichloro-2-[(4-chlorobenzoyl)amino]prop-2-enoic acid is O=C(O)C(NC(=O)c1ccc(Cl)cc1)=C(Cl)Cl.
What is the InChIKey of 3,3-dichloro-2-[(4-chlorobenzoyl)amino]prop-2-enoic acid?
The InChIKey is FDIWPUNLGXQNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Cl3NO3/c11-6-3-1-5(2-4-6)9(15)14-7(8(12)13)10(16)17/h1-4H,(H,14,15)(H,16,17).
What are the key properties of 3,3-dichloro-2-[(4-chlorobenzoyl)amino]prop-2-enoic acid?
3,3-dichloro-2-[(4-chlorobenzoyl)amino]prop-2-enoic acid has a molecular weight of 294.52 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dichloro-2-[(4-chlorobenzoyl)amino]prop-2-enoic acid is sourced from PubChem (CID 843328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).