1-(2-bromoethyl)-4-(1-methyltetrazol-5-yl)-1,4-diazepane

C9H17BrN6 — CID 80667866

IUPAC1-(2-bromoethyl)-4-(1-methyltetrazol-5-yl)-1,4-diazepane
SMILESCn1nnnc1N1CCCN(CCBr)CC1
InChIInChI=1S/C9H17BrN6/c1-14-9(11-12-13-14)16-5-2-4-15(6-3-10)7-8-16/h2-8H2,1H3
InChIKeyFHLJTGAVSRICEX-UHFFFAOYSA-N
MW289.18 g/mol
LogP0.12
Rot. Bonds3

About 1-(2-bromoethyl)-4-(1-methyltetrazol-5-yl)-1,4-diazepane

1-(2-bromoethyl)-4-(1-methyltetrazol-5-yl)-1,4-diazepane (PubChem CID 80667866) has the molecular formula C9H17BrN6 and a molecular weight of 289.18 g/mol. Its IUPAC name is 1-(2-bromoethyl)-4-(1-methyltetrazol-5-yl)-1,4-diazepane.

Molecular Properties

Compound Name1-(2-bromoethyl)-4-(1-methyltetrazol-5-yl)-1,4-diazepane
PubChem CID80667866
Molecular FormulaC9H17BrN6
Molecular Weight289.18 g/mol
Exact Mass288.07
IUPAC Name1-(2-bromoethyl)-4-(1-methyltetrazol-5-yl)-1,4-diazepane
SMILESCn1nnnc1N1CCCN(CCBr)CC1
InChIInChI=1S/C9H17BrN6/c1-14-9(11-12-13-14)16-5-2-4-15(6-3-10)7-8-16/h2-8H2,1H3
InChIKeyFHLJTGAVSRICEX-UHFFFAOYSA-N
XLogP0.12
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.18
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethyl)-4-(1-methyltetrazol-5-yl)-1,4-diazepane?
The IUPAC name of 1-(2-bromoethyl)-4-(1-methyltetrazol-5-yl)-1,4-diazepane (CID 80667866) is 1-(2-bromoethyl)-4-(1-methyltetrazol-5-yl)-1,4-diazepane.
What is the SMILES notation for 1-(2-bromoethyl)-4-(1-methyltetrazol-5-yl)-1,4-diazepane?
The canonical SMILES for 1-(2-bromoethyl)-4-(1-methyltetrazol-5-yl)-1,4-diazepane is Cn1nnnc1N1CCCN(CCBr)CC1.
What is the InChIKey of 1-(2-bromoethyl)-4-(1-methyltetrazol-5-yl)-1,4-diazepane?
The InChIKey is FHLJTGAVSRICEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrN6/c1-14-9(11-12-13-14)16-5-2-4-15(6-3-10)7-8-16/h2-8H2,1H3.
What are the key properties of 1-(2-bromoethyl)-4-(1-methyltetrazol-5-yl)-1,4-diazepane?
1-(2-bromoethyl)-4-(1-methyltetrazol-5-yl)-1,4-diazepane has a molecular weight of 289.18 g/mol, XLogP of 0.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethyl)-4-(1-methyltetrazol-5-yl)-1,4-diazepane is sourced from PubChem (CID 80667866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).