7-bromo-3H-azepin-2-amine

C6H7BrN2 — CID 134915560

IUPAC7-bromo-3H-azepin-2-amine
SMILESNC1=NC(Br)=CC=CC1
InChIInChI=1S/C6H7BrN2/c7-5-3-1-2-4-6(8)9-5/h1-3H,4H2,(H2,8,9)
InChIKeyHBBHIAMROUSMRI-UHFFFAOYSA-N
MW187.04 g/mol
LogP1.54
Rot. Bonds

About 7-bromo-3H-azepin-2-amine

7-bromo-3H-azepin-2-amine (PubChem CID 134915560) has the molecular formula C6H7BrN2 and a molecular weight of 187.04 g/mol. Its IUPAC name is 7-bromo-3H-azepin-2-amine.

Molecular Properties

Compound Name7-bromo-3H-azepin-2-amine
PubChem CID134915560
Molecular FormulaC6H7BrN2
Molecular Weight187.04 g/mol
Exact Mass185.98
IUPAC Name7-bromo-3H-azepin-2-amine
SMILESNC1=NC(Br)=CC=CC1
InChIInChI=1S/C6H7BrN2/c7-5-3-1-2-4-6(8)9-5/h1-3H,4H2,(H2,8,9)
InChIKeyHBBHIAMROUSMRI-UHFFFAOYSA-N
XLogP1.54
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.04
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3H-Azepin-2-amine
CID 12372783
7-bromo-5-methyl-3H-azepin-2-amine
CID 85624999
7-bromo-5-methyl-3H-azepin-2-amine;hydrobromide
CID 134892167
7-bromo-3H-azepin-2-amine;hydrobromide
CID 134915559
3H-azepin-2-amine;dihydrobromide
CID 162691468

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3H-azepin-2-amine?
The IUPAC name of 7-bromo-3H-azepin-2-amine (CID 134915560) is 7-bromo-3H-azepin-2-amine.
What is the SMILES notation for 7-bromo-3H-azepin-2-amine?
The canonical SMILES for 7-bromo-3H-azepin-2-amine is NC1=NC(Br)=CC=CC1.
What is the InChIKey of 7-bromo-3H-azepin-2-amine?
The InChIKey is HBBHIAMROUSMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrN2/c7-5-3-1-2-4-6(8)9-5/h1-3H,4H2,(H2,8,9).
What are the key properties of 7-bromo-3H-azepin-2-amine?
7-bromo-3H-azepin-2-amine has a molecular weight of 187.04 g/mol, XLogP of 1.54, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3H-azepin-2-amine is sourced from PubChem (CID 134915560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).