1-[(6-methyl-3-pyridinyl)methyl]-4-nitrosoazepane

C13H19N3O — CID 134406086

IUPAC1-[(6-methyl-3-pyridinyl)methyl]-4-nitrosoazepane
SMILESCc1ccc(CN2CCCC(N=O)CC2)cn1
InChIInChI=1S/C13H19N3O/c1-11-4-5-12(9-14-11)10-16-7-2-3-13(15-17)6-8-16/h4-5,9,13H,2-3,6-8,10H2,1H3
InChIKeyDMSQFENDQNCCSH-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.51
Rot. Bonds3

About 1-[(6-methyl-3-pyridinyl)methyl]-4-nitrosoazepane

1-[(6-methyl-3-pyridinyl)methyl]-4-nitrosoazepane (PubChem CID 134406086) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 1-[(6-methyl-3-pyridinyl)methyl]-4-nitrosoazepane.

Molecular Properties

Compound Name1-[(6-methyl-3-pyridinyl)methyl]-4-nitrosoazepane
PubChem CID134406086
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name1-[(6-methyl-3-pyridinyl)methyl]-4-nitrosoazepane
SMILESCc1ccc(CN2CCCC(N=O)CC2)cn1
InChIInChI=1S/C13H19N3O/c1-11-4-5-12(9-14-11)10-16-7-2-3-13(15-17)6-8-16/h4-5,9,13H,2-3,6-8,10H2,1H3
InChIKeyDMSQFENDQNCCSH-UHFFFAOYSA-N
XLogP2.51
TPSA45.56 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 ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(4,4-difluoropiperidin-1-yl)methyl]-2-methylpyridine
CID 143579558
N-ethyl-1-[(6-methyl-3-pyridinyl)methyl]pyrrolidin-3-amine
CID 62994803
1-[(6-methyl-3-pyridinyl)methyl]pyrrolidine-3-carboxylic acid
CID 104823895
2-methyl-6-[1-[(6-methyl-3-pyridinyl)methyl]piperidin-3-yl]pyrazine
CID 110259175
5-ethyl-1-[(6-methyl-3-pyridinyl)methyl]-1,4-diazepane
CID 62993018
2-methyl-4-[(3R)-1-[(6-methyl-3-pyridinyl)methyl]piperidin-3-yl]pyrimidine
CID 124949798
2-[4-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]ethanamine
CID 134406832
1-[(6-methyl-3-pyridinyl)methyl]pyrrolidin-3-one
CID 62995500
1-[(6-methyl-3-pyridinyl)methyl]azetidine-3-carboxylic acid
CID 104823904
2-methyl-5-[[(3S)-3-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]methyl]pyridine
CID 125015783
3-methyl-1-[(6-methyl-3-pyridinyl)methyl]piperidin-4-one
CID 62995501
1-[1-[(6-methyl-3-pyridinyl)methyl]azetidin-3-yl]piperazine
CID 104822700

Frequently Asked Questions

What is the IUPAC name of 1-[(6-methyl-3-pyridinyl)methyl]-4-nitrosoazepane?
The IUPAC name of 1-[(6-methyl-3-pyridinyl)methyl]-4-nitrosoazepane (CID 134406086) is 1-[(6-methyl-3-pyridinyl)methyl]-4-nitrosoazepane.
What is the SMILES notation for 1-[(6-methyl-3-pyridinyl)methyl]-4-nitrosoazepane?
The canonical SMILES for 1-[(6-methyl-3-pyridinyl)methyl]-4-nitrosoazepane is Cc1ccc(CN2CCCC(N=O)CC2)cn1.
What is the InChIKey of 1-[(6-methyl-3-pyridinyl)methyl]-4-nitrosoazepane?
The InChIKey is DMSQFENDQNCCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-11-4-5-12(9-14-11)10-16-7-2-3-13(15-17)6-8-16/h4-5,9,13H,2-3,6-8,10H2,1H3.
What are the key properties of 1-[(6-methyl-3-pyridinyl)methyl]-4-nitrosoazepane?
1-[(6-methyl-3-pyridinyl)methyl]-4-nitrosoazepane has a molecular weight of 233.31 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-methyl-3-pyridinyl)methyl]-4-nitrosoazepane is sourced from PubChem (CID 134406086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).