9-chloro-2,3,4,5-tetrahydro-1H-pyrido[3,4-b]azepine

C9H11ClN2 — CID 130067167

IUPAC9-chloro-2,3,4,5-tetrahydro-1H-pyrido[3,4-b]azepine
SMILESClc1nccc2c1NCCCC2
InChIInChI=1S/C9H11ClN2/c10-9-8-7(4-6-12-9)3-1-2-5-11-8/h4,6,11H,1-3,5H2
InChIKeyVLLMSBOFYYKZHT-UHFFFAOYSA-N
MW182.65 g/mol
LogP2.48
Rot. Bonds

About 9-chloro-2,3,4,5-tetrahydro-1H-pyrido[3,4-b]azepine

9-chloro-2,3,4,5-tetrahydro-1H-pyrido[3,4-b]azepine (PubChem CID 130067167) has the molecular formula C9H11ClN2 and a molecular weight of 182.65 g/mol. Its IUPAC name is 9-chloro-2,3,4,5-tetrahydro-1H-pyrido[3,4-b]azepine.

Molecular Properties

Compound Name9-chloro-2,3,4,5-tetrahydro-1H-pyrido[3,4-b]azepine
PubChem CID130067167
Molecular FormulaC9H11ClN2
Molecular Weight182.65 g/mol
Exact Mass182.06
IUPAC Name9-chloro-2,3,4,5-tetrahydro-1H-pyrido[3,4-b]azepine
SMILESClc1nccc2c1NCCCC2
InChIInChI=1S/C9H11ClN2/c10-9-8-7(4-6-12-9)3-1-2-5-11-8/h4,6,11H,1-3,5H2
InChIKeyVLLMSBOFYYKZHT-UHFFFAOYSA-N
XLogP2.48
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.65
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

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CID 53435831
8-chloro-1,2,3,4-tetrahydroquinolin-7-amine
CID 84658817
7-chloro-1,3-dihydropyrrolo[2,3-c]pyridin-2-one
CID 10749642
2,3,4,5-tetrahydro-1H-1-benzazepin-9-ylmethanamine
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7-chloro-8-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline
CID 70470516
8-[(5-chloro-2-pyridinyl)oxy]-1,2,3,4-tetrahydroquinoline
CID 54907879
7,8-dibromo-1,2,3,4-tetrahydroquinoline
CID 70471236
1,2,3,4-tetrahydroquinoline-8-thiol
CID 71358239
2,3,4,5-tetrahydro-1H-1-benzazepine
CID 576503
8-[(2-chloro-3-fluorophenyl)methoxy]-1,2,3,4-tetrahydroquinoline
CID 115984072
2-(4-chlorophenyl)-N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)ethanamine
CID 80648824

Frequently Asked Questions

What is the IUPAC name of 9-chloro-2,3,4,5-tetrahydro-1H-pyrido[3,4-b]azepine?
The IUPAC name of 9-chloro-2,3,4,5-tetrahydro-1H-pyrido[3,4-b]azepine (CID 130067167) is 9-chloro-2,3,4,5-tetrahydro-1H-pyrido[3,4-b]azepine.
What is the SMILES notation for 9-chloro-2,3,4,5-tetrahydro-1H-pyrido[3,4-b]azepine?
The canonical SMILES for 9-chloro-2,3,4,5-tetrahydro-1H-pyrido[3,4-b]azepine is Clc1nccc2c1NCCCC2.
What is the InChIKey of 9-chloro-2,3,4,5-tetrahydro-1H-pyrido[3,4-b]azepine?
The InChIKey is VLLMSBOFYYKZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2/c10-9-8-7(4-6-12-9)3-1-2-5-11-8/h4,6,11H,1-3,5H2.
What are the key properties of 9-chloro-2,3,4,5-tetrahydro-1H-pyrido[3,4-b]azepine?
9-chloro-2,3,4,5-tetrahydro-1H-pyrido[3,4-b]azepine has a molecular weight of 182.65 g/mol, XLogP of 2.48, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-2,3,4,5-tetrahydro-1H-pyrido[3,4-b]azepine is sourced from PubChem (CID 130067167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).