3-(aminomethyl)-1-(2-methyltetrazol-5-yl)hexan-2-one

C9H17N5O — CID 107062079

IUPAC3-(aminomethyl)-1-(2-methyltetrazol-5-yl)hexan-2-one
SMILESCCCC(CN)C(=O)Cc1nnn(C)n1
InChIInChI=1S/C9H17N5O/c1-3-4-7(6-10)8(15)5-9-11-13-14(2)12-9/h7H,3-6,10H2,1-2H3
InChIKeyPLRKNDDACUKVAS-UHFFFAOYSA-N
MW211.27 g/mol
LogP-0.30
Rot. Bonds6

About 3-(aminomethyl)-1-(2-methyltetrazol-5-yl)hexan-2-one

3-(aminomethyl)-1-(2-methyltetrazol-5-yl)hexan-2-one (PubChem CID 107062079) has the molecular formula C9H17N5O and a molecular weight of 211.27 g/mol. Its IUPAC name is 3-(aminomethyl)-1-(2-methyltetrazol-5-yl)hexan-2-one.

Molecular Properties

Compound Name3-(aminomethyl)-1-(2-methyltetrazol-5-yl)hexan-2-one
PubChem CID107062079
Molecular FormulaC9H17N5O
Molecular Weight211.27 g/mol
Exact Mass211.14
IUPAC Name3-(aminomethyl)-1-(2-methyltetrazol-5-yl)hexan-2-one
SMILESCCCC(CN)C(=O)Cc1nnn(C)n1
InChIInChI=1S/C9H17N5O/c1-3-4-7(6-10)8(15)5-9-11-13-14(2)12-9/h7H,3-6,10H2,1-2H3
InChIKeyPLRKNDDACUKVAS-UHFFFAOYSA-N
XLogP-0.30
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.27
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-1-(2-methyltetrazol-5-yl)hexan-2-one?
The IUPAC name of 3-(aminomethyl)-1-(2-methyltetrazol-5-yl)hexan-2-one (CID 107062079) is 3-(aminomethyl)-1-(2-methyltetrazol-5-yl)hexan-2-one.
What is the SMILES notation for 3-(aminomethyl)-1-(2-methyltetrazol-5-yl)hexan-2-one?
The canonical SMILES for 3-(aminomethyl)-1-(2-methyltetrazol-5-yl)hexan-2-one is CCCC(CN)C(=O)Cc1nnn(C)n1.
What is the InChIKey of 3-(aminomethyl)-1-(2-methyltetrazol-5-yl)hexan-2-one?
The InChIKey is PLRKNDDACUKVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5O/c1-3-4-7(6-10)8(15)5-9-11-13-14(2)12-9/h7H,3-6,10H2,1-2H3.
What are the key properties of 3-(aminomethyl)-1-(2-methyltetrazol-5-yl)hexan-2-one?
3-(aminomethyl)-1-(2-methyltetrazol-5-yl)hexan-2-one has a molecular weight of 211.27 g/mol, XLogP of -0.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-1-(2-methyltetrazol-5-yl)hexan-2-one is sourced from PubChem (CID 107062079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).