5-diazocyclohexa-1,3-diene;1-phenylethanone;hydrochloride

C14H15ClN2O — CID 174554385

IUPAC5-diazocyclohexa-1,3-diene;1-phenylethanone;hydrochloride
SMILESCC(=O)c1ccccc1.Cl.[N-]=[N+]=C1C=CC=CC1
InChIInChI=1S/C8H8O.C6H6N2.ClH/c1-7(9)8-5-3-2-4-6-8;7-8-6-4-2-1-3-5-6;/h2-6H,1H3;1-4H,5H2;1H
InChIKeyFHBGVAWQVZDGSE-UHFFFAOYSA-N
MW262.74 g/mol
LogP3.48
Rot. Bonds1

About 5-diazocyclohexa-1,3-diene;1-phenylethanone;hydrochloride

5-diazocyclohexa-1,3-diene;1-phenylethanone;hydrochloride (PubChem CID 174554385) has the molecular formula C14H15ClN2O and a molecular weight of 262.74 g/mol. Its IUPAC name is 5-diazocyclohexa-1,3-diene;1-phenylethanone;hydrochloride.

Molecular Properties

Compound Name5-diazocyclohexa-1,3-diene;1-phenylethanone;hydrochloride
PubChem CID174554385
Molecular FormulaC14H15ClN2O
Molecular Weight262.74 g/mol
Exact Mass262.09
IUPAC Name5-diazocyclohexa-1,3-diene;1-phenylethanone;hydrochloride
SMILESCC(=O)c1ccccc1.Cl.[N-]=[N+]=C1C=CC=CC1
InChIInChI=1S/C8H8O.C6H6N2.ClH/c1-7(9)8-5-3-2-4-6-8;7-8-6-4-2-1-3-5-6;/h2-6H,1H3;1-4H,5H2;1H
InChIKeyFHBGVAWQVZDGSE-UHFFFAOYSA-N
XLogP3.48
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.74
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-phenylethanone;hydrate;hydrochloride
CID 21258111
CID 173404741
CID 173404741
1-(cyclotetradecaheptaenyl)ethanone
CID 90871438
iron;1-phenylethanone
CID 70488357
lithium 1-phenylethanone
CID 22269591
potassium 1-phenylethanone
CID 19980201
acetic acid;1-phenylethanone
CID 159392478
5-diazocyclohexa-1,3-diene;methyl formate
CID 160882104
ethane;1-phenylethanone;propan-2-one
CID 91456675
ethane;molecular hydrogen;1-phenylethanone
CID 143067772
1-[4-[(E)-2-(4-acetylphenyl)-1,2-diphenylethenyl]phenyl]ethanone
CID 10669604
CID 22025249
CID 22025249

Frequently Asked Questions

What is the IUPAC name of 5-diazocyclohexa-1,3-diene;1-phenylethanone;hydrochloride?
The IUPAC name of 5-diazocyclohexa-1,3-diene;1-phenylethanone;hydrochloride (CID 174554385) is 5-diazocyclohexa-1,3-diene;1-phenylethanone;hydrochloride.
What is the SMILES notation for 5-diazocyclohexa-1,3-diene;1-phenylethanone;hydrochloride?
The canonical SMILES for 5-diazocyclohexa-1,3-diene;1-phenylethanone;hydrochloride is CC(=O)c1ccccc1.Cl.[N-]=[N+]=C1C=CC=CC1.
What is the InChIKey of 5-diazocyclohexa-1,3-diene;1-phenylethanone;hydrochloride?
The InChIKey is FHBGVAWQVZDGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O.C6H6N2.ClH/c1-7(9)8-5-3-2-4-6-8;7-8-6-4-2-1-3-5-6;/h2-6H,1H3;1-4H,5H2;1H.
What are the key properties of 5-diazocyclohexa-1,3-diene;1-phenylethanone;hydrochloride?
5-diazocyclohexa-1,3-diene;1-phenylethanone;hydrochloride has a molecular weight of 262.74 g/mol, XLogP of 3.48, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-diazocyclohexa-1,3-diene;1-phenylethanone;hydrochloride is sourced from PubChem (CID 174554385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).