4-diazocyclohexa-1,5-diene-1-carboxamide;hydrochloride

C7H8ClN3O — CID 141063145

IUPAC4-diazocyclohexa-1,5-diene-1-carboxamide;hydrochloride
SMILESCl.[N-]=[N+]=C1C=CC(C(N)=O)=CC1
InChIInChI=1S/C7H7N3O.ClH/c8-7(11)5-1-3-6(10-9)4-2-5;/h1-3H,4H2,(H2,8,11);1H
InChIKeyHWBVBJSKIKBWQZ-UHFFFAOYSA-N
MW185.61 g/mol
LogP0.45
Rot. Bonds1

About 4-diazocyclohexa-1,5-diene-1-carboxamide;hydrochloride

4-diazocyclohexa-1,5-diene-1-carboxamide;hydrochloride (PubChem CID 141063145) has the molecular formula C7H8ClN3O and a molecular weight of 185.61 g/mol. Its IUPAC name is 4-diazocyclohexa-1,5-diene-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-diazocyclohexa-1,5-diene-1-carboxamide;hydrochloride
PubChem CID141063145
Molecular FormulaC7H8ClN3O
Molecular Weight185.61 g/mol
Exact Mass185.04
IUPAC Name4-diazocyclohexa-1,5-diene-1-carboxamide;hydrochloride
SMILESCl.[N-]=[N+]=C1C=CC(C(N)=O)=CC1
InChIInChI=1S/C7H7N3O.ClH/c8-7(11)5-1-3-6(10-9)4-2-5;/h1-3H,4H2,(H2,8,11);1H
InChIKeyHWBVBJSKIKBWQZ-UHFFFAOYSA-N
XLogP0.45
TPSA79.49 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.61
LogP ≤ 50.45
H-Bond Donors ≤ 51
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

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CID 160444393
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CID 176375484
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CID 176375509
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CID 144575393
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CID 145459186
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Frequently Asked Questions

What is the IUPAC name of 4-diazocyclohexa-1,5-diene-1-carboxamide;hydrochloride?
The IUPAC name of 4-diazocyclohexa-1,5-diene-1-carboxamide;hydrochloride (CID 141063145) is 4-diazocyclohexa-1,5-diene-1-carboxamide;hydrochloride.
What is the SMILES notation for 4-diazocyclohexa-1,5-diene-1-carboxamide;hydrochloride?
The canonical SMILES for 4-diazocyclohexa-1,5-diene-1-carboxamide;hydrochloride is Cl.[N-]=[N+]=C1C=CC(C(N)=O)=CC1.
What is the InChIKey of 4-diazocyclohexa-1,5-diene-1-carboxamide;hydrochloride?
The InChIKey is HWBVBJSKIKBWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O.ClH/c8-7(11)5-1-3-6(10-9)4-2-5;/h1-3H,4H2,(H2,8,11);1H.
What are the key properties of 4-diazocyclohexa-1,5-diene-1-carboxamide;hydrochloride?
4-diazocyclohexa-1,5-diene-1-carboxamide;hydrochloride has a molecular weight of 185.61 g/mol, XLogP of 0.45, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-diazocyclohexa-1,5-diene-1-carboxamide;hydrochloride is sourced from PubChem (CID 141063145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).