1H-pyrrolo[1,2-a]azepine-8-carboxamide

C10H10N2O — CID 68851637

IUPAC1H-pyrrolo[1,2-a]azepine-8-carboxamide
SMILESNC(=O)C1=CC=CN2C=CCC2=C1
InChIInChI=1S/C10H10N2O/c11-10(13)8-3-1-5-12-6-2-4-9(12)7-8/h1-3,5-7H,4H2,(H2,11,13)
InChIKeyRIFMJAXWGGPHFT-UHFFFAOYSA-N
MW174.20 g/mol
LogP1.03
Rot. Bonds1

About 1H-pyrrolo[1,2-a]azepine-8-carboxamide

1H-pyrrolo[1,2-a]azepine-8-carboxamide (PubChem CID 68851637) has the molecular formula C10H10N2O and a molecular weight of 174.20 g/mol. Its IUPAC name is 1H-pyrrolo[1,2-a]azepine-8-carboxamide.

Molecular Properties

Compound Name1H-pyrrolo[1,2-a]azepine-8-carboxamide
PubChem CID68851637
Molecular FormulaC10H10N2O
Molecular Weight174.20 g/mol
Exact Mass174.08
IUPAC Name1H-pyrrolo[1,2-a]azepine-8-carboxamide
SMILESNC(=O)C1=CC=CN2C=CCC2=C1
InChIInChI=1S/C10H10N2O/c11-10(13)8-3-1-5-12-6-2-4-9(12)7-8/h1-3,5-7H,4H2,(H2,11,13)
InChIKeyRIFMJAXWGGPHFT-UHFFFAOYSA-N
XLogP1.03
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1H-pyrrolo[1,2-a]azepine-8-carboxamide?
The IUPAC name of 1H-pyrrolo[1,2-a]azepine-8-carboxamide (CID 68851637) is 1H-pyrrolo[1,2-a]azepine-8-carboxamide.
What is the SMILES notation for 1H-pyrrolo[1,2-a]azepine-8-carboxamide?
The canonical SMILES for 1H-pyrrolo[1,2-a]azepine-8-carboxamide is NC(=O)C1=CC=CN2C=CCC2=C1.
What is the InChIKey of 1H-pyrrolo[1,2-a]azepine-8-carboxamide?
The InChIKey is RIFMJAXWGGPHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O/c11-10(13)8-3-1-5-12-6-2-4-9(12)7-8/h1-3,5-7H,4H2,(H2,11,13).
What are the key properties of 1H-pyrrolo[1,2-a]azepine-8-carboxamide?
1H-pyrrolo[1,2-a]azepine-8-carboxamide has a molecular weight of 174.20 g/mol, XLogP of 1.03, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrrolo[1,2-a]azepine-8-carboxamide is sourced from PubChem (CID 68851637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).