1-azoniacyclohepta-1,3,5,7-tetraene-4-carboxamide

C7H7N2O+ — CID 87880044

IUPAC1-azoniacyclohepta-1,3,5,7-tetraene-4-carboxamide
SMILESNC(=O)C1=CC=[N+]=CC=C1
InChIInChI=1S/C7H6N2O/c8-7(10)6-2-1-4-9-5-3-6/h1-5H,(H-,8,10)/p+1
InChIKeyVTLYOYMOZQHEAD-UHFFFAOYSA-O
MW135.15 g/mol
LogP-0.82
Rot. Bonds1

About 1-azoniacyclohepta-1,3,5,7-tetraene-4-carboxamide

1-azoniacyclohepta-1,3,5,7-tetraene-4-carboxamide (PubChem CID 87880044) has the molecular formula C7H7N2O+ and a molecular weight of 135.15 g/mol. Its IUPAC name is 1-azoniacyclohepta-1,3,5,7-tetraene-4-carboxamide.

Molecular Properties

Compound Name1-azoniacyclohepta-1,3,5,7-tetraene-4-carboxamide
PubChem CID87880044
Molecular FormulaC7H7N2O+
Molecular Weight135.15 g/mol
Exact Mass135.06
IUPAC Name1-azoniacyclohepta-1,3,5,7-tetraene-4-carboxamide
SMILESNC(=O)C1=CC=[N+]=CC=C1
InChIInChI=1S/C7H6N2O/c8-7(10)6-2-1-4-9-5-3-6/h1-5H,(H-,8,10)/p+1
InChIKeyVTLYOYMOZQHEAD-UHFFFAOYSA-O
XLogP-0.82
TPSA57.19 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.15
LogP ≤ 5-0.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-azoniacyclohepta-1,3,5,7-tetraene-4-carboxamide?
The IUPAC name of 1-azoniacyclohepta-1,3,5,7-tetraene-4-carboxamide (CID 87880044) is 1-azoniacyclohepta-1,3,5,7-tetraene-4-carboxamide.
What is the SMILES notation for 1-azoniacyclohepta-1,3,5,7-tetraene-4-carboxamide?
The canonical SMILES for 1-azoniacyclohepta-1,3,5,7-tetraene-4-carboxamide is NC(=O)C1=CC=[N+]=CC=C1.
What is the InChIKey of 1-azoniacyclohepta-1,3,5,7-tetraene-4-carboxamide?
The InChIKey is VTLYOYMOZQHEAD-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H6N2O/c8-7(10)6-2-1-4-9-5-3-6/h1-5H,(H-,8,10)/p+1.
What are the key properties of 1-azoniacyclohepta-1,3,5,7-tetraene-4-carboxamide?
1-azoniacyclohepta-1,3,5,7-tetraene-4-carboxamide has a molecular weight of 135.15 g/mol, XLogP of -0.82, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azoniacyclohepta-1,3,5,7-tetraene-4-carboxamide is sourced from PubChem (CID 87880044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).