(E)-2-[(3,4-dichlorophenyl)diazenyl]-3-hydroxybut-2-enoic acid

C10H8Cl2N2O3 — CID 155562364

IUPAC(E)-2-[(3,4-dichlorophenyl)diazenyl]-3-hydroxybut-2-enoic acid
SMILESC/C(O)=C(\N=N\c1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C10H8Cl2N2O3/c1-5(15)9(10(16)17)14-13-6-2-3-7(11)8(12)4-6/h2-4,15H,1H3,(H,16,17)/b9-5+,14-13+
InChIKeyGFIYJBRZDDANGK-ZRKUIFQGSA-N
MW275.09 g/mol
LogP3.95
Rot. Bonds3

About (E)-2-[(3,4-dichlorophenyl)diazenyl]-3-hydroxybut-2-enoic acid

(E)-2-[(3,4-dichlorophenyl)diazenyl]-3-hydroxybut-2-enoic acid (PubChem CID 155562364) has the molecular formula C10H8Cl2N2O3 and a molecular weight of 275.09 g/mol. Its IUPAC name is (E)-2-[(3,4-dichlorophenyl)diazenyl]-3-hydroxybut-2-enoic acid.

Molecular Properties

Compound Name(E)-2-[(3,4-dichlorophenyl)diazenyl]-3-hydroxybut-2-enoic acid
PubChem CID155562364
Molecular FormulaC10H8Cl2N2O3
Molecular Weight275.09 g/mol
Exact Mass273.99
IUPAC Name(E)-2-[(3,4-dichlorophenyl)diazenyl]-3-hydroxybut-2-enoic acid
SMILESC/C(O)=C(\N=N\c1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C10H8Cl2N2O3/c1-5(15)9(10(16)17)14-13-6-2-3-7(11)8(12)4-6/h2-4,15H,1H3,(H,16,17)/b9-5+,14-13+
InChIKeyGFIYJBRZDDANGK-ZRKUIFQGSA-N
XLogP3.95
TPSA82.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.09
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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-[(3,4-dichlorophenyl)diazenyl]-3-hydroxybut-2-enoic acid?
The IUPAC name of (E)-2-[(3,4-dichlorophenyl)diazenyl]-3-hydroxybut-2-enoic acid (CID 155562364) is (E)-2-[(3,4-dichlorophenyl)diazenyl]-3-hydroxybut-2-enoic acid.
What is the SMILES notation for (E)-2-[(3,4-dichlorophenyl)diazenyl]-3-hydroxybut-2-enoic acid?
The canonical SMILES for (E)-2-[(3,4-dichlorophenyl)diazenyl]-3-hydroxybut-2-enoic acid is C/C(O)=C(\N=N\c1ccc(Cl)c(Cl)c1)C(=O)O.
What is the InChIKey of (E)-2-[(3,4-dichlorophenyl)diazenyl]-3-hydroxybut-2-enoic acid?
The InChIKey is GFIYJBRZDDANGK-ZRKUIFQGSA-N. The full InChI is InChI=1S/C10H8Cl2N2O3/c1-5(15)9(10(16)17)14-13-6-2-3-7(11)8(12)4-6/h2-4,15H,1H3,(H,16,17)/b9-5+,14-13+.
What are the key properties of (E)-2-[(3,4-dichlorophenyl)diazenyl]-3-hydroxybut-2-enoic acid?
(E)-2-[(3,4-dichlorophenyl)diazenyl]-3-hydroxybut-2-enoic acid has a molecular weight of 275.09 g/mol, XLogP of 3.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(3,4-dichlorophenyl)diazenyl]-3-hydroxybut-2-enoic acid is sourced from PubChem (CID 155562364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).