2-methyl-6-[(3-nitrosopiperidin-1-yl)methyl]-4H-azepine

C13H19N3O — CID 134406782

IUPAC2-methyl-6-[(3-nitrosopiperidin-1-yl)methyl]-4H-azepine
SMILESCC1=CCC=C(CN2CCCC(N=O)C2)C=N1
InChIInChI=1S/C13H19N3O/c1-11-4-2-5-12(8-14-11)9-16-7-3-6-13(10-16)15-17/h4-5,8,13H,2-3,6-7,9-10H2,1H3
InChIKeyDJBCYQBJJFVKJD-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.52
Rot. Bonds3

About 2-methyl-6-[(3-nitrosopiperidin-1-yl)methyl]-4H-azepine

2-methyl-6-[(3-nitrosopiperidin-1-yl)methyl]-4H-azepine (PubChem CID 134406782) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 2-methyl-6-[(3-nitrosopiperidin-1-yl)methyl]-4H-azepine.

Molecular Properties

Compound Name2-methyl-6-[(3-nitrosopiperidin-1-yl)methyl]-4H-azepine
PubChem CID134406782
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name2-methyl-6-[(3-nitrosopiperidin-1-yl)methyl]-4H-azepine
SMILESCC1=CCC=C(CN2CCCC(N=O)C2)C=N1
InChIInChI=1S/C13H19N3O/c1-11-4-2-5-12(8-14-11)9-16-7-3-6-13(10-16)15-17/h4-5,8,13H,2-3,6-7,9-10H2,1H3
InChIKeyDJBCYQBJJFVKJD-UHFFFAOYSA-N
XLogP2.52
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[(3-nitrosopiperidin-1-yl)methyl]-4H-azepine?
The IUPAC name of 2-methyl-6-[(3-nitrosopiperidin-1-yl)methyl]-4H-azepine (CID 134406782) is 2-methyl-6-[(3-nitrosopiperidin-1-yl)methyl]-4H-azepine.
What is the SMILES notation for 2-methyl-6-[(3-nitrosopiperidin-1-yl)methyl]-4H-azepine?
The canonical SMILES for 2-methyl-6-[(3-nitrosopiperidin-1-yl)methyl]-4H-azepine is CC1=CCC=C(CN2CCCC(N=O)C2)C=N1.
What is the InChIKey of 2-methyl-6-[(3-nitrosopiperidin-1-yl)methyl]-4H-azepine?
The InChIKey is DJBCYQBJJFVKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-11-4-2-5-12(8-14-11)9-16-7-3-6-13(10-16)15-17/h4-5,8,13H,2-3,6-7,9-10H2,1H3.
What are the key properties of 2-methyl-6-[(3-nitrosopiperidin-1-yl)methyl]-4H-azepine?
2-methyl-6-[(3-nitrosopiperidin-1-yl)methyl]-4H-azepine has a molecular weight of 233.31 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[(3-nitrosopiperidin-1-yl)methyl]-4H-azepine is sourced from PubChem (CID 134406782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).