cyclohepta-1,3,5-triene-1-carboxamide;pyrrolo[2,3-d]azepine

C16H15N3O — CID 175609678

IUPACcyclohepta-1,3,5-triene-1-carboxamide;pyrrolo[2,3-d]azepine
SMILESNC(=O)C1=CC=CC=CC1.c1cc2ccnc-2ccn1
InChIInChI=1S/C8H6N2.C8H9NO/c1-4-9-5-3-8-7(1)2-6-10-8;9-8(10)7-5-3-1-2-4-6-7/h1-6H;1-5H,6H2,(H2,9,10)
InChIKeyLEMYATBVAVUJSV-UHFFFAOYSA-N
MW265.32 g/mol
LogP2.50
Rot. Bonds1

About cyclohepta-1,3,5-triene-1-carboxamide;pyrrolo[2,3-d]azepine

cyclohepta-1,3,5-triene-1-carboxamide;pyrrolo[2,3-d]azepine (PubChem CID 175609678) has the molecular formula C16H15N3O and a molecular weight of 265.32 g/mol. Its IUPAC name is cyclohepta-1,3,5-triene-1-carboxamide;pyrrolo[2,3-d]azepine.

Molecular Properties

Compound Namecyclohepta-1,3,5-triene-1-carboxamide;pyrrolo[2,3-d]azepine
PubChem CID175609678
Molecular FormulaC16H15N3O
Molecular Weight265.32 g/mol
Exact Mass265.12
IUPAC Namecyclohepta-1,3,5-triene-1-carboxamide;pyrrolo[2,3-d]azepine
SMILESNC(=O)C1=CC=CC=CC1.c1cc2ccnc-2ccn1
InChIInChI=1S/C8H6N2.C8H9NO/c1-4-9-5-3-8-7(1)2-6-10-8;9-8(10)7-5-3-1-2-4-6-7/h1-6H;1-5H,6H2,(H2,9,10)
InChIKeyLEMYATBVAVUJSV-UHFFFAOYSA-N
XLogP2.50
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cyclohepta-1,3,5-triene-1-carboxamide;pyrrolo[2,3-d]azepine?
The IUPAC name of cyclohepta-1,3,5-triene-1-carboxamide;pyrrolo[2,3-d]azepine (CID 175609678) is cyclohepta-1,3,5-triene-1-carboxamide;pyrrolo[2,3-d]azepine.
What is the SMILES notation for cyclohepta-1,3,5-triene-1-carboxamide;pyrrolo[2,3-d]azepine?
The canonical SMILES for cyclohepta-1,3,5-triene-1-carboxamide;pyrrolo[2,3-d]azepine is NC(=O)C1=CC=CC=CC1.c1cc2ccnc-2ccn1.
What is the InChIKey of cyclohepta-1,3,5-triene-1-carboxamide;pyrrolo[2,3-d]azepine?
The InChIKey is LEMYATBVAVUJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2.C8H9NO/c1-4-9-5-3-8-7(1)2-6-10-8;9-8(10)7-5-3-1-2-4-6-7/h1-6H;1-5H,6H2,(H2,9,10).
What are the key properties of cyclohepta-1,3,5-triene-1-carboxamide;pyrrolo[2,3-d]azepine?
cyclohepta-1,3,5-triene-1-carboxamide;pyrrolo[2,3-d]azepine has a molecular weight of 265.32 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohepta-1,3,5-triene-1-carboxamide;pyrrolo[2,3-d]azepine is sourced from PubChem (CID 175609678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).