(2E,4E)-5-(3-diazo-4-oxocyclohexa-1,5-dien-1-yl)penta-2,4-dienoic acid

C11H8N2O3 — CID 171904528

IUPAC(2E,4E)-5-(3-diazo-4-oxocyclohexa-1,5-dien-1-yl)penta-2,4-dienoic acid
SMILES[N-]=[N+]=C1C=C(/C=C/C=C/C(=O)O)C=CC1=O
InChIInChI=1S/C11H8N2O3/c12-13-9-7-8(5-6-10(9)14)3-1-2-4-11(15)16/h1-7H,(H,15,16)/b3-1+,4-2+
InChIKeyQTOLYBUSFYBCRO-ZPUQHVIOSA-N
MW216.20 g/mol
LogP0.92
Rot. Bonds3

About (2E,4E)-5-(3-diazo-4-oxocyclohexa-1,5-dien-1-yl)penta-2,4-dienoic acid

(2E,4E)-5-(3-diazo-4-oxocyclohexa-1,5-dien-1-yl)penta-2,4-dienoic acid (PubChem CID 171904528) has the molecular formula C11H8N2O3 and a molecular weight of 216.20 g/mol. Its IUPAC name is (2E,4E)-5-(3-diazo-4-oxocyclohexa-1,5-dien-1-yl)penta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-5-(3-diazo-4-oxocyclohexa-1,5-dien-1-yl)penta-2,4-dienoic acid
PubChem CID171904528
Molecular FormulaC11H8N2O3
Molecular Weight216.20 g/mol
Exact Mass216.05
IUPAC Name(2E,4E)-5-(3-diazo-4-oxocyclohexa-1,5-dien-1-yl)penta-2,4-dienoic acid
SMILES[N-]=[N+]=C1C=C(/C=C/C=C/C(=O)O)C=CC1=O
InChIInChI=1S/C11H8N2O3/c12-13-9-7-8(5-6-10(9)14)3-1-2-4-11(15)16/h1-7H,(H,15,16)/b3-1+,4-2+
InChIKeyQTOLYBUSFYBCRO-ZPUQHVIOSA-N
XLogP0.92
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.20
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

3-Diazocoumarate
CID 170835725
3-Diazo-4-hydroxybenzoate
CID 170835727
3-Diazoavenalumate
CID 172429281
1,3-Cyclopentadiene-1-carboxylicacid, 5-diazo-
CID 4669621
p-Diazo-benzoesaure
CID 54138563
4-Diazosalicylic acid
CID 121364737
Diazozimmtsaure
CID 129644062
p-Diazozimtsaure
CID 129643363
(E)-3-(3-diazo-4-oxocyclohexa-1,5-dien-1-yl)prop-2-enoic acid
CID 177698979
(2E,4E)-5-(3-iminoazaniumylidene-4-oxocyclohexa-1,5-dien-1-yl)penta-2,4-dienoate
CID 170835722
[3-[(1E,3E)-4-carboxybuta-1,3-dienyl]-6-oxocyclohexa-2,4-dien-1-ylidene]-iminoazanium
CID 170835723
[3-[(E)-2-carboxyethenyl]-6-oxocyclohexa-2,4-dien-1-ylidene]-iminoazanium
CID 170835726

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(3-diazo-4-oxocyclohexa-1,5-dien-1-yl)penta-2,4-dienoic acid?
The IUPAC name of (2E,4E)-5-(3-diazo-4-oxocyclohexa-1,5-dien-1-yl)penta-2,4-dienoic acid (CID 171904528) is (2E,4E)-5-(3-diazo-4-oxocyclohexa-1,5-dien-1-yl)penta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-5-(3-diazo-4-oxocyclohexa-1,5-dien-1-yl)penta-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-5-(3-diazo-4-oxocyclohexa-1,5-dien-1-yl)penta-2,4-dienoic acid is [N-]=[N+]=C1C=C(/C=C/C=C/C(=O)O)C=CC1=O.
What is the InChIKey of (2E,4E)-5-(3-diazo-4-oxocyclohexa-1,5-dien-1-yl)penta-2,4-dienoic acid?
The InChIKey is QTOLYBUSFYBCRO-ZPUQHVIOSA-N. The full InChI is InChI=1S/C11H8N2O3/c12-13-9-7-8(5-6-10(9)14)3-1-2-4-11(15)16/h1-7H,(H,15,16)/b3-1+,4-2+.
What are the key properties of (2E,4E)-5-(3-diazo-4-oxocyclohexa-1,5-dien-1-yl)penta-2,4-dienoic acid?
(2E,4E)-5-(3-diazo-4-oxocyclohexa-1,5-dien-1-yl)penta-2,4-dienoic acid has a molecular weight of 216.20 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(3-diazo-4-oxocyclohexa-1,5-dien-1-yl)penta-2,4-dienoic acid is sourced from PubChem (CID 171904528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).