2-chloro-N-cyclooctyl-N-[(2-methyltetrazol-5-yl)methyl]acetamide

C13H22ClN5O — CID 154879431

IUPAC2-chloro-N-cyclooctyl-N-[(2-methyltetrazol-5-yl)methyl]acetamide
SMILESCn1nnc(CN(C(=O)CCl)C2CCCCCCC2)n1
InChIInChI=1S/C13H22ClN5O/c1-18-16-12(15-17-18)10-19(13(20)9-14)11-7-5-3-2-4-6-8-11/h11H,2-10H2,1H3
InChIKeyGTOROXHERNKQBU-UHFFFAOYSA-N
MW299.81 g/mol
LogP1.89
Rot. Bonds4

About 2-chloro-N-cyclooctyl-N-[(2-methyltetrazol-5-yl)methyl]acetamide

2-chloro-N-cyclooctyl-N-[(2-methyltetrazol-5-yl)methyl]acetamide (PubChem CID 154879431) has the molecular formula C13H22ClN5O and a molecular weight of 299.81 g/mol. Its IUPAC name is 2-chloro-N-cyclooctyl-N-[(2-methyltetrazol-5-yl)methyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-cyclooctyl-N-[(2-methyltetrazol-5-yl)methyl]acetamide
PubChem CID154879431
Molecular FormulaC13H22ClN5O
Molecular Weight299.81 g/mol
Exact Mass299.15
IUPAC Name2-chloro-N-cyclooctyl-N-[(2-methyltetrazol-5-yl)methyl]acetamide
SMILESCn1nnc(CN(C(=O)CCl)C2CCCCCCC2)n1
InChIInChI=1S/C13H22ClN5O/c1-18-16-12(15-17-18)10-19(13(20)9-14)11-7-5-3-2-4-6-8-11/h11H,2-10H2,1H3
InChIKeyGTOROXHERNKQBU-UHFFFAOYSA-N
XLogP1.89
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.81
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-chloro-N-cyclooctyl-N-[(2-methyltetrazol-5-yl)methyl]acetamide?
The IUPAC name of 2-chloro-N-cyclooctyl-N-[(2-methyltetrazol-5-yl)methyl]acetamide (CID 154879431) is 2-chloro-N-cyclooctyl-N-[(2-methyltetrazol-5-yl)methyl]acetamide.
What is the SMILES notation for 2-chloro-N-cyclooctyl-N-[(2-methyltetrazol-5-yl)methyl]acetamide?
The canonical SMILES for 2-chloro-N-cyclooctyl-N-[(2-methyltetrazol-5-yl)methyl]acetamide is Cn1nnc(CN(C(=O)CCl)C2CCCCCCC2)n1.
What is the InChIKey of 2-chloro-N-cyclooctyl-N-[(2-methyltetrazol-5-yl)methyl]acetamide?
The InChIKey is GTOROXHERNKQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN5O/c1-18-16-12(15-17-18)10-19(13(20)9-14)11-7-5-3-2-4-6-8-11/h11H,2-10H2,1H3.
What are the key properties of 2-chloro-N-cyclooctyl-N-[(2-methyltetrazol-5-yl)methyl]acetamide?
2-chloro-N-cyclooctyl-N-[(2-methyltetrazol-5-yl)methyl]acetamide has a molecular weight of 299.81 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-cyclooctyl-N-[(2-methyltetrazol-5-yl)methyl]acetamide is sourced from PubChem (CID 154879431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).