1,2,3,3a,4,5-hexahydrocyclohepta[b]pyrrole-4-carboxamide

C10H14N2O — CID 70068515

IUPAC1,2,3,3a,4,5-hexahydrocyclohepta[b]pyrrole-4-carboxamide
SMILESNC(=O)C1CC=CC=C2NCCC21
InChIInChI=1S/C10H14N2O/c11-10(13)8-3-1-2-4-9-7(8)5-6-12-9/h1-2,4,7-8,12H,3,5-6H2,(H2,11,13)
InChIKeyLRDRUEJYEHLBIS-UHFFFAOYSA-N
MW178.24 g/mol
LogP0.54
Rot. Bonds1

About 1,2,3,3a,4,5-hexahydrocyclohepta[b]pyrrole-4-carboxamide

1,2,3,3a,4,5-hexahydrocyclohepta[b]pyrrole-4-carboxamide (PubChem CID 70068515) has the molecular formula C10H14N2O and a molecular weight of 178.24 g/mol. Its IUPAC name is 1,2,3,3a,4,5-hexahydrocyclohepta[b]pyrrole-4-carboxamide.

Molecular Properties

Compound Name1,2,3,3a,4,5-hexahydrocyclohepta[b]pyrrole-4-carboxamide
PubChem CID70068515
Molecular FormulaC10H14N2O
Molecular Weight178.24 g/mol
Exact Mass178.11
IUPAC Name1,2,3,3a,4,5-hexahydrocyclohepta[b]pyrrole-4-carboxamide
SMILESNC(=O)C1CC=CC=C2NCCC21
InChIInChI=1S/C10H14N2O/c11-10(13)8-3-1-2-4-9-7(8)5-6-12-9/h1-2,4,7-8,12H,3,5-6H2,(H2,11,13)
InChIKeyLRDRUEJYEHLBIS-UHFFFAOYSA-N
XLogP0.54
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.24
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,3a,4,5-hexahydrocyclohepta[b]pyrrole-4-carboxamide?
The IUPAC name of 1,2,3,3a,4,5-hexahydrocyclohepta[b]pyrrole-4-carboxamide (CID 70068515) is 1,2,3,3a,4,5-hexahydrocyclohepta[b]pyrrole-4-carboxamide.
What is the SMILES notation for 1,2,3,3a,4,5-hexahydrocyclohepta[b]pyrrole-4-carboxamide?
The canonical SMILES for 1,2,3,3a,4,5-hexahydrocyclohepta[b]pyrrole-4-carboxamide is NC(=O)C1CC=CC=C2NCCC21.
What is the InChIKey of 1,2,3,3a,4,5-hexahydrocyclohepta[b]pyrrole-4-carboxamide?
The InChIKey is LRDRUEJYEHLBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O/c11-10(13)8-3-1-2-4-9-7(8)5-6-12-9/h1-2,4,7-8,12H,3,5-6H2,(H2,11,13).
What are the key properties of 1,2,3,3a,4,5-hexahydrocyclohepta[b]pyrrole-4-carboxamide?
1,2,3,3a,4,5-hexahydrocyclohepta[b]pyrrole-4-carboxamide has a molecular weight of 178.24 g/mol, XLogP of 0.54, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,3a,4,5-hexahydrocyclohepta[b]pyrrole-4-carboxamide is sourced from PubChem (CID 70068515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).