6-diazocyclohexa-1,3-diene-1-carboxamide

C7H7N3O — CID 88799550

IUPAC6-diazocyclohexa-1,3-diene-1-carboxamide
SMILES[N-]=[N+]=C1CC=CC=C1C(N)=O
InChIInChI=1S/C7H7N3O/c8-7(11)5-3-1-2-4-6(5)10-9/h1-3H,4H2,(H2,8,11)
InChIKeyBZWNTXRSSYAPOA-UHFFFAOYSA-N
MW149.15 g/mol
LogP0.03
Rot. Bonds1

About 6-diazocyclohexa-1,3-diene-1-carboxamide

6-diazocyclohexa-1,3-diene-1-carboxamide (PubChem CID 88799550) has the molecular formula C7H7N3O and a molecular weight of 149.15 g/mol. Its IUPAC name is 6-diazocyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound Name6-diazocyclohexa-1,3-diene-1-carboxamide
PubChem CID88799550
Molecular FormulaC7H7N3O
Molecular Weight149.15 g/mol
Exact Mass149.06
IUPAC Name6-diazocyclohexa-1,3-diene-1-carboxamide
SMILES[N-]=[N+]=C1CC=CC=C1C(N)=O
InChIInChI=1S/C7H7N3O/c8-7(11)5-3-1-2-4-6(5)10-9/h1-3H,4H2,(H2,8,11)
InChIKeyBZWNTXRSSYAPOA-UHFFFAOYSA-N
XLogP0.03
TPSA79.49 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.15
LogP ≤ 50.03
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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4-Diazocyclohexa-1,5-diene-1-carboxamide;hydrochloride
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CID 143917535
6-Carbamoyliminocyclohexa-1,3-diene-1-carboxamide
CID 173368238
4-Azido-5-hydrazinylidenecyclohexa-1,3-diene-1-carboxamide
CID 174406291
5-Diazocyclohexa-1,3-diene-1-carboxamide
CID 176375509
5-Diazocyclohexa-1,3-diene-1-carboxamide tetrafluoroborate
CID 176375521

Frequently Asked Questions

What is the IUPAC name of 6-diazocyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of 6-diazocyclohexa-1,3-diene-1-carboxamide (CID 88799550) is 6-diazocyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for 6-diazocyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for 6-diazocyclohexa-1,3-diene-1-carboxamide is [N-]=[N+]=C1CC=CC=C1C(N)=O.
What is the InChIKey of 6-diazocyclohexa-1,3-diene-1-carboxamide?
The InChIKey is BZWNTXRSSYAPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O/c8-7(11)5-3-1-2-4-6(5)10-9/h1-3H,4H2,(H2,8,11).
What are the key properties of 6-diazocyclohexa-1,3-diene-1-carboxamide?
6-diazocyclohexa-1,3-diene-1-carboxamide has a molecular weight of 149.15 g/mol, XLogP of 0.03, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-diazocyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 88799550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).