2-[(2-chloro-5-methoxyphenyl)diazenyl]-3-hydroxyhex-2-enoic acid

C13H15ClN2O4 — CID 175540748

IUPAC2-[(2-chloro-5-methoxyphenyl)diazenyl]-3-hydroxyhex-2-enoic acid
SMILESCCCC(O)=C(/N=N/c1cc(OC)ccc1Cl)C(=O)O
InChIInChI=1S/C13H15ClN2O4/c1-3-4-11(17)12(13(18)19)16-15-10-7-8(20-2)5-6-9(10)14/h5-7,17H,3-4H2,1-2H3,(H,18,19)/b12-11?,16-15+
InChIKeyTTZNGNQQLCVIDB-DUISWRSGSA-N
MW298.73 g/mol
LogP4.09
Rot. Bonds6

About 2-[(2-chloro-5-methoxyphenyl)diazenyl]-3-hydroxyhex-2-enoic acid

2-[(2-chloro-5-methoxyphenyl)diazenyl]-3-hydroxyhex-2-enoic acid (PubChem CID 175540748) has the molecular formula C13H15ClN2O4 and a molecular weight of 298.73 g/mol. Its IUPAC name is 2-[(2-chloro-5-methoxyphenyl)diazenyl]-3-hydroxyhex-2-enoic acid.

Molecular Properties

Compound Name2-[(2-chloro-5-methoxyphenyl)diazenyl]-3-hydroxyhex-2-enoic acid
PubChem CID175540748
Molecular FormulaC13H15ClN2O4
Molecular Weight298.73 g/mol
Exact Mass298.07
IUPAC Name2-[(2-chloro-5-methoxyphenyl)diazenyl]-3-hydroxyhex-2-enoic acid
SMILESCCCC(O)=C(/N=N/c1cc(OC)ccc1Cl)C(=O)O
InChIInChI=1S/C13H15ClN2O4/c1-3-4-11(17)12(13(18)19)16-15-10-7-8(20-2)5-6-9(10)14/h5-7,17H,3-4H2,1-2H3,(H,18,19)/b12-11?,16-15+
InChIKeyTTZNGNQQLCVIDB-DUISWRSGSA-N
XLogP4.09
TPSA91.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-[(2-chloro-5-methoxyphenyl)diazenyl]-3-hydroxyhex-2-enoic acid?
The IUPAC name of 2-[(2-chloro-5-methoxyphenyl)diazenyl]-3-hydroxyhex-2-enoic acid (CID 175540748) is 2-[(2-chloro-5-methoxyphenyl)diazenyl]-3-hydroxyhex-2-enoic acid.
What is the SMILES notation for 2-[(2-chloro-5-methoxyphenyl)diazenyl]-3-hydroxyhex-2-enoic acid?
The canonical SMILES for 2-[(2-chloro-5-methoxyphenyl)diazenyl]-3-hydroxyhex-2-enoic acid is CCCC(O)=C(/N=N/c1cc(OC)ccc1Cl)C(=O)O.
What is the InChIKey of 2-[(2-chloro-5-methoxyphenyl)diazenyl]-3-hydroxyhex-2-enoic acid?
The InChIKey is TTZNGNQQLCVIDB-DUISWRSGSA-N. The full InChI is InChI=1S/C13H15ClN2O4/c1-3-4-11(17)12(13(18)19)16-15-10-7-8(20-2)5-6-9(10)14/h5-7,17H,3-4H2,1-2H3,(H,18,19)/b12-11?,16-15+.
What are the key properties of 2-[(2-chloro-5-methoxyphenyl)diazenyl]-3-hydroxyhex-2-enoic acid?
2-[(2-chloro-5-methoxyphenyl)diazenyl]-3-hydroxyhex-2-enoic acid has a molecular weight of 298.73 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5-methoxyphenyl)diazenyl]-3-hydroxyhex-2-enoic acid is sourced from PubChem (CID 175540748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).