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

C9H17ClN6 — CID 63390260

IUPAC1-(2-chloroethyl)-4-(1-methyltetrazol-5-yl)-1,4-diazepane
SMILESCn1nnnc1N1CCCN(CCCl)CC1
InChIInChI=1S/C9H17ClN6/c1-14-9(11-12-13-14)16-5-2-4-15(6-3-10)7-8-16/h2-8H2,1H3
InChIKeyGIUJOUKVDDFPTN-UHFFFAOYSA-N
MW244.73 g/mol
LogP-0.04
Rot. Bonds3

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

1-(2-chloroethyl)-4-(1-methyltetrazol-5-yl)-1,4-diazepane (PubChem CID 63390260) has the molecular formula C9H17ClN6 and a molecular weight of 244.73 g/mol. Its IUPAC name is 1-(2-chloroethyl)-4-(1-methyltetrazol-5-yl)-1,4-diazepane.

Molecular Properties

Compound Name1-(2-chloroethyl)-4-(1-methyltetrazol-5-yl)-1,4-diazepane
PubChem CID63390260
Molecular FormulaC9H17ClN6
Molecular Weight244.73 g/mol
Exact Mass244.12
IUPAC Name1-(2-chloroethyl)-4-(1-methyltetrazol-5-yl)-1,4-diazepane
SMILESCn1nnnc1N1CCCN(CCCl)CC1
InChIInChI=1S/C9H17ClN6/c1-14-9(11-12-13-14)16-5-2-4-15(6-3-10)7-8-16/h2-8H2,1H3
InChIKeyGIUJOUKVDDFPTN-UHFFFAOYSA-N
XLogP-0.04
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.73
LogP ≤ 5-0.04
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-chloroethyl)-4-(1-methyltetrazol-5-yl)-1,4-diazepane?
The IUPAC name of 1-(2-chloroethyl)-4-(1-methyltetrazol-5-yl)-1,4-diazepane (CID 63390260) is 1-(2-chloroethyl)-4-(1-methyltetrazol-5-yl)-1,4-diazepane.
What is the SMILES notation for 1-(2-chloroethyl)-4-(1-methyltetrazol-5-yl)-1,4-diazepane?
The canonical SMILES for 1-(2-chloroethyl)-4-(1-methyltetrazol-5-yl)-1,4-diazepane is Cn1nnnc1N1CCCN(CCCl)CC1.
What is the InChIKey of 1-(2-chloroethyl)-4-(1-methyltetrazol-5-yl)-1,4-diazepane?
The InChIKey is GIUJOUKVDDFPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClN6/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-chloroethyl)-4-(1-methyltetrazol-5-yl)-1,4-diazepane?
1-(2-chloroethyl)-4-(1-methyltetrazol-5-yl)-1,4-diazepane has a molecular weight of 244.73 g/mol, XLogP of -0.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-4-(1-methyltetrazol-5-yl)-1,4-diazepane is sourced from PubChem (CID 63390260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).