5a,9a-dihydro-3H-1-benzazepine-4-carboxamide

C11H12N2O — CID 91347902

IUPAC5a,9a-dihydro-3H-1-benzazepine-4-carboxamide
SMILESNC(=O)C1=CC2C=CC=CC2N=CC1
InChIInChI=1S/C11H12N2O/c12-11(14)9-5-6-13-10-4-2-1-3-8(10)7-9/h1-4,6-8,10H,5H2,(H2,12,14)
InChIKeyYGEBCPZQRDIZCY-UHFFFAOYSA-N
MW188.23 g/mol
LogP0.98
Rot. Bonds1

About 5a,9a-dihydro-3H-1-benzazepine-4-carboxamide

5a,9a-dihydro-3H-1-benzazepine-4-carboxamide (PubChem CID 91347902) has the molecular formula C11H12N2O and a molecular weight of 188.23 g/mol. Its IUPAC name is 5a,9a-dihydro-3H-1-benzazepine-4-carboxamide.

Molecular Properties

Compound Name5a,9a-dihydro-3H-1-benzazepine-4-carboxamide
PubChem CID91347902
Molecular FormulaC11H12N2O
Molecular Weight188.23 g/mol
Exact Mass188.09
IUPAC Name5a,9a-dihydro-3H-1-benzazepine-4-carboxamide
SMILESNC(=O)C1=CC2C=CC=CC2N=CC1
InChIInChI=1S/C11H12N2O/c12-11(14)9-5-6-13-10-4-2-1-3-8(10)7-9/h1-4,6-8,10H,5H2,(H2,12,14)
InChIKeyYGEBCPZQRDIZCY-UHFFFAOYSA-N
XLogP0.98
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5a,9a-dihydro-3H-1-benzazepine-4-carboxamide?
The IUPAC name of 5a,9a-dihydro-3H-1-benzazepine-4-carboxamide (CID 91347902) is 5a,9a-dihydro-3H-1-benzazepine-4-carboxamide.
What is the SMILES notation for 5a,9a-dihydro-3H-1-benzazepine-4-carboxamide?
The canonical SMILES for 5a,9a-dihydro-3H-1-benzazepine-4-carboxamide is NC(=O)C1=CC2C=CC=CC2N=CC1.
What is the InChIKey of 5a,9a-dihydro-3H-1-benzazepine-4-carboxamide?
The InChIKey is YGEBCPZQRDIZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O/c12-11(14)9-5-6-13-10-4-2-1-3-8(10)7-9/h1-4,6-8,10H,5H2,(H2,12,14).
What are the key properties of 5a,9a-dihydro-3H-1-benzazepine-4-carboxamide?
5a,9a-dihydro-3H-1-benzazepine-4-carboxamide has a molecular weight of 188.23 g/mol, XLogP of 0.98, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5a,9a-dihydro-3H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 91347902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).