1-methyl-3,4-dihydro-2H-pyrrolo[2,3-b]azepine

C9H12N2 — CID 143469089

IUPAC1-methyl-3,4-dihydro-2H-pyrrolo[2,3-b]azepine
SMILESCN1CCC2=C1N=CC=CC2
InChIInChI=1S/C9H12N2/c1-11-7-5-8-4-2-3-6-10-9(8)11/h2-3,6H,4-5,7H2,1H3
InChIKeyJSORCJGMSYGLLB-UHFFFAOYSA-N
MW148.21 g/mol
LogP1.56
Rot. Bonds

About 1-methyl-3,4-dihydro-2H-pyrrolo[2,3-b]azepine

1-methyl-3,4-dihydro-2H-pyrrolo[2,3-b]azepine (PubChem CID 143469089) has the molecular formula C9H12N2 and a molecular weight of 148.21 g/mol. Its IUPAC name is 1-methyl-3,4-dihydro-2H-pyrrolo[2,3-b]azepine.

Molecular Properties

Compound Name1-methyl-3,4-dihydro-2H-pyrrolo[2,3-b]azepine
PubChem CID143469089
Molecular FormulaC9H12N2
Molecular Weight148.21 g/mol
Exact Mass148.10
IUPAC Name1-methyl-3,4-dihydro-2H-pyrrolo[2,3-b]azepine
SMILESCN1CCC2=C1N=CC=CC2
InChIInChI=1S/C9H12N2/c1-11-7-5-8-4-2-3-6-10-9(8)11/h2-3,6H,4-5,7H2,1H3
InChIKeyJSORCJGMSYGLLB-UHFFFAOYSA-N
XLogP1.56
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.21
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-[(Z)-but-2-enyl]-1-methyl-2,3-dihydropyrrol-5-yl]methanimine
CID 143468997
N-[1-[(Z)-[(E)-3-methylhex-2-enylidene]amino]propa-1,2-dienyl]-N-propylbutan-1-amine
CID 141939400
(3Z)-3-ethylidene-N,1-dimethyl-4H-pyrrolo[2,3-b]azepin-2-imine
CID 143295855

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3,4-dihydro-2H-pyrrolo[2,3-b]azepine?
The IUPAC name of 1-methyl-3,4-dihydro-2H-pyrrolo[2,3-b]azepine (CID 143469089) is 1-methyl-3,4-dihydro-2H-pyrrolo[2,3-b]azepine.
What is the SMILES notation for 1-methyl-3,4-dihydro-2H-pyrrolo[2,3-b]azepine?
The canonical SMILES for 1-methyl-3,4-dihydro-2H-pyrrolo[2,3-b]azepine is CN1CCC2=C1N=CC=CC2.
What is the InChIKey of 1-methyl-3,4-dihydro-2H-pyrrolo[2,3-b]azepine?
The InChIKey is JSORCJGMSYGLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2/c1-11-7-5-8-4-2-3-6-10-9(8)11/h2-3,6H,4-5,7H2,1H3.
What are the key properties of 1-methyl-3,4-dihydro-2H-pyrrolo[2,3-b]azepine?
1-methyl-3,4-dihydro-2H-pyrrolo[2,3-b]azepine has a molecular weight of 148.21 g/mol, XLogP of 1.56, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3,4-dihydro-2H-pyrrolo[2,3-b]azepine is sourced from PubChem (CID 143469089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).