(E)-2,3-dichloro-4-phenyliminobut-2-enoic acid

C10H7Cl2NO2 — CID 87697990

IUPAC(E)-2,3-dichloro-4-phenyliminobut-2-enoic acid
SMILESO=C(O)/C(Cl)=C(Cl)/C=N/c1ccccc1
InChIInChI=1S/C10H7Cl2NO2/c11-8(9(12)10(14)15)6-13-7-4-2-1-3-5-7/h1-6H,(H,14,15)/b9-8+,13-6+
InChIKeyZYLLGMFLMXBUQG-MZXXYDPMSA-N
MW244.08 g/mol
LogP3.16
Rot. Bonds3

About (E)-2,3-dichloro-4-phenyliminobut-2-enoic acid

(E)-2,3-dichloro-4-phenyliminobut-2-enoic acid (PubChem CID 87697990) has the molecular formula C10H7Cl2NO2 and a molecular weight of 244.08 g/mol. Its IUPAC name is (E)-2,3-dichloro-4-phenyliminobut-2-enoic acid.

Molecular Properties

Compound Name(E)-2,3-dichloro-4-phenyliminobut-2-enoic acid
PubChem CID87697990
Molecular FormulaC10H7Cl2NO2
Molecular Weight244.08 g/mol
Exact Mass242.99
IUPAC Name(E)-2,3-dichloro-4-phenyliminobut-2-enoic acid
SMILESO=C(O)/C(Cl)=C(Cl)/C=N/c1ccccc1
InChIInChI=1S/C10H7Cl2NO2/c11-8(9(12)10(14)15)6-13-7-4-2-1-3-5-7/h1-6H,(H,14,15)/b9-8+,13-6+
InChIKeyZYLLGMFLMXBUQG-MZXXYDPMSA-N
XLogP3.16
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.08
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2,3-dichloro-4-phenyliminobut-2-enoic acid?
The IUPAC name of (E)-2,3-dichloro-4-phenyliminobut-2-enoic acid (CID 87697990) is (E)-2,3-dichloro-4-phenyliminobut-2-enoic acid.
What is the SMILES notation for (E)-2,3-dichloro-4-phenyliminobut-2-enoic acid?
The canonical SMILES for (E)-2,3-dichloro-4-phenyliminobut-2-enoic acid is O=C(O)/C(Cl)=C(Cl)/C=N/c1ccccc1.
What is the InChIKey of (E)-2,3-dichloro-4-phenyliminobut-2-enoic acid?
The InChIKey is ZYLLGMFLMXBUQG-MZXXYDPMSA-N. The full InChI is InChI=1S/C10H7Cl2NO2/c11-8(9(12)10(14)15)6-13-7-4-2-1-3-5-7/h1-6H,(H,14,15)/b9-8+,13-6+.
What are the key properties of (E)-2,3-dichloro-4-phenyliminobut-2-enoic acid?
(E)-2,3-dichloro-4-phenyliminobut-2-enoic acid has a molecular weight of 244.08 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,3-dichloro-4-phenyliminobut-2-enoic acid is sourced from PubChem (CID 87697990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).