5-methyl-1-azoniacyclohepta-1,3,5,7-tetraene-2-carboxamide

C8H9N2O+ — CID 163905176

IUPAC5-methyl-1-azoniacyclohepta-1,3,5,7-tetraene-2-carboxamide
SMILESCC1=CC=[N+]=C(C(N)=O)C=C1
InChIInChI=1S/C8H8N2O/c1-6-2-3-7(8(9)11)10-5-4-6/h2-5H,1H3,(H-,9,11)/p+1
InChIKeyCLJJPGCTSZPRHB-UHFFFAOYSA-O
MW149.17 g/mol
LogP-0.43
Rot. Bonds1

About 5-methyl-1-azoniacyclohepta-1,3,5,7-tetraene-2-carboxamide

5-methyl-1-azoniacyclohepta-1,3,5,7-tetraene-2-carboxamide (PubChem CID 163905176) has the molecular formula C8H9N2O+ and a molecular weight of 149.17 g/mol. Its IUPAC name is 5-methyl-1-azoniacyclohepta-1,3,5,7-tetraene-2-carboxamide.

Molecular Properties

Compound Name5-methyl-1-azoniacyclohepta-1,3,5,7-tetraene-2-carboxamide
PubChem CID163905176
Molecular FormulaC8H9N2O+
Molecular Weight149.17 g/mol
Exact Mass149.07
IUPAC Name5-methyl-1-azoniacyclohepta-1,3,5,7-tetraene-2-carboxamide
SMILESCC1=CC=[N+]=C(C(N)=O)C=C1
InChIInChI=1S/C8H8N2O/c1-6-2-3-7(8(9)11)10-5-4-6/h2-5H,1H3,(H-,9,11)/p+1
InChIKeyCLJJPGCTSZPRHB-UHFFFAOYSA-O
XLogP-0.43
TPSA57.19 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.17
LogP ≤ 5-0.43
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 5-methyl-1-azoniacyclohepta-1,3,5,7-tetraene-2-carboxamide?
The IUPAC name of 5-methyl-1-azoniacyclohepta-1,3,5,7-tetraene-2-carboxamide (CID 163905176) is 5-methyl-1-azoniacyclohepta-1,3,5,7-tetraene-2-carboxamide.
What is the SMILES notation for 5-methyl-1-azoniacyclohepta-1,3,5,7-tetraene-2-carboxamide?
The canonical SMILES for 5-methyl-1-azoniacyclohepta-1,3,5,7-tetraene-2-carboxamide is CC1=CC=[N+]=C(C(N)=O)C=C1.
What is the InChIKey of 5-methyl-1-azoniacyclohepta-1,3,5,7-tetraene-2-carboxamide?
The InChIKey is CLJJPGCTSZPRHB-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H8N2O/c1-6-2-3-7(8(9)11)10-5-4-6/h2-5H,1H3,(H-,9,11)/p+1.
What are the key properties of 5-methyl-1-azoniacyclohepta-1,3,5,7-tetraene-2-carboxamide?
5-methyl-1-azoniacyclohepta-1,3,5,7-tetraene-2-carboxamide has a molecular weight of 149.17 g/mol, XLogP of -0.43, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-azoniacyclohepta-1,3,5,7-tetraene-2-carboxamide is sourced from PubChem (CID 163905176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).