3-[(4-phenyldiazenylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C20H17N3O4 — CID 4162110

IUPAC3-[(4-phenyldiazenylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(O2)C1C(=O)Nc1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C20H17N3O4/c24-19(17-15-10-11-16(27-15)18(17)20(25)26)21-12-6-8-14(9-7-12)23-22-13-4-2-1-3-5-13/h1-11,15-18H,(H,21,24)(H,25,26)/b23-22+
InChIKeyOEEXMWPSNOIHDF-GHVJWSGMSA-N
MW363.37 g/mol
LogP3.69
Rot. Bonds5

About 3-[(4-phenyldiazenylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[(4-phenyldiazenylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 4162110) has the molecular formula C20H17N3O4 and a molecular weight of 363.37 g/mol. Its IUPAC name is 3-[(4-phenyldiazenylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-phenyldiazenylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID4162110
Molecular FormulaC20H17N3O4
Molecular Weight363.37 g/mol
Exact Mass363.12
IUPAC Name3-[(4-phenyldiazenylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(O2)C1C(=O)Nc1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C20H17N3O4/c24-19(17-15-10-11-16(27-15)18(17)20(25)26)21-12-6-8-14(9-7-12)23-22-13-4-2-1-3-5-13/h1-11,15-18H,(H,21,24)(H,25,26)/b23-22+
InChIKeyOEEXMWPSNOIHDF-GHVJWSGMSA-N
XLogP3.69
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,2S,3R,4S)-3-(phenylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 25431583
(1R,2R,3S,4S)-3-(phenylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 6713618
(1R,2S,3S,4R)-3-[(4-anilinophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124722388
(1R,2R,3R,4R)-3-[(4-hydroxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100806182
(1R,2R,3S,4S)-3-[(4-hydroxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 18389984
(1S,2S,3R,4R)-3-[(4-bromophenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 7405574
(1S,2R,3S,4R)-3-[(4-methylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 10707400
(1R,2R,3R,4S)-3-(phenylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18389962
3-[[4-[[4-[(3-carboxy-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl)amino]phenyl]diselanyl]phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 155557163
(1S,2R,3S,4R)-3-(naphthalen-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11917431
(1R,2R,3S,4S)-3-(naphthalen-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 18556832
(1R,2S,3S,4R)-3-[[4-(phenylsulfamoyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124717119

Frequently Asked Questions

What is the IUPAC name of 3-[(4-phenyldiazenylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[(4-phenyldiazenylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 4162110) is 3-[(4-phenyldiazenylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-phenyldiazenylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[(4-phenyldiazenylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)C1C2C=CC(O2)C1C(=O)Nc1ccc(/N=N/c2ccccc2)cc1.
What is the InChIKey of 3-[(4-phenyldiazenylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is OEEXMWPSNOIHDF-GHVJWSGMSA-N. The full InChI is InChI=1S/C20H17N3O4/c24-19(17-15-10-11-16(27-15)18(17)20(25)26)21-12-6-8-14(9-7-12)23-22-13-4-2-1-3-5-13/h1-11,15-18H,(H,21,24)(H,25,26)/b23-22+.
What are the key properties of 3-[(4-phenyldiazenylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[(4-phenyldiazenylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 363.37 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-phenyldiazenylphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 4162110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).