7-chloro-2-methyl-1,5,6,7-tetrahydropyrrolo[2,3-b]azepine

C9H11ClN2 — CID 134375817

IUPAC7-chloro-2-methyl-1,5,6,7-tetrahydropyrrolo[2,3-b]azepine
SMILESCc1cc2c([nH]1)=NC(Cl)CCC=2
InChIInChI=1S/C9H11ClN2/c1-6-5-7-3-2-4-8(10)12-9(7)11-6/h3,5,8H,2,4H2,1H3,(H,11,12)
InChIKeyYSMLPPRVEWKAQY-UHFFFAOYSA-N
MW182.65 g/mol
LogP1.08
Rot. Bonds

About 7-chloro-2-methyl-1,5,6,7-tetrahydropyrrolo[2,3-b]azepine

7-chloro-2-methyl-1,5,6,7-tetrahydropyrrolo[2,3-b]azepine (PubChem CID 134375817) has the molecular formula C9H11ClN2 and a molecular weight of 182.65 g/mol. Its IUPAC name is 7-chloro-2-methyl-1,5,6,7-tetrahydropyrrolo[2,3-b]azepine.

Molecular Properties

Compound Name7-chloro-2-methyl-1,5,6,7-tetrahydropyrrolo[2,3-b]azepine
PubChem CID134375817
Molecular FormulaC9H11ClN2
Molecular Weight182.65 g/mol
Exact Mass182.06
IUPAC Name7-chloro-2-methyl-1,5,6,7-tetrahydropyrrolo[2,3-b]azepine
SMILESCc1cc2c([nH]1)=NC(Cl)CCC=2
InChIInChI=1S/C9H11ClN2/c1-6-5-7-3-2-4-8(10)12-9(7)11-6/h3,5,8H,2,4H2,1H3,(H,11,12)
InChIKeyYSMLPPRVEWKAQY-UHFFFAOYSA-N
XLogP1.08
TPSA28.15 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.65
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-methyl-1,5,6,7-tetrahydropyrrolo[2,3-b]azepine?
The IUPAC name of 7-chloro-2-methyl-1,5,6,7-tetrahydropyrrolo[2,3-b]azepine (CID 134375817) is 7-chloro-2-methyl-1,5,6,7-tetrahydropyrrolo[2,3-b]azepine.
What is the SMILES notation for 7-chloro-2-methyl-1,5,6,7-tetrahydropyrrolo[2,3-b]azepine?
The canonical SMILES for 7-chloro-2-methyl-1,5,6,7-tetrahydropyrrolo[2,3-b]azepine is Cc1cc2c([nH]1)=NC(Cl)CCC=2.
What is the InChIKey of 7-chloro-2-methyl-1,5,6,7-tetrahydropyrrolo[2,3-b]azepine?
The InChIKey is YSMLPPRVEWKAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2/c1-6-5-7-3-2-4-8(10)12-9(7)11-6/h3,5,8H,2,4H2,1H3,(H,11,12).
What are the key properties of 7-chloro-2-methyl-1,5,6,7-tetrahydropyrrolo[2,3-b]azepine?
7-chloro-2-methyl-1,5,6,7-tetrahydropyrrolo[2,3-b]azepine has a molecular weight of 182.65 g/mol, XLogP of 1.08, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-methyl-1,5,6,7-tetrahydropyrrolo[2,3-b]azepine is sourced from PubChem (CID 134375817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).