2-[methyl-(1-methylazetidin-3-yl)amino]ethyl nitrate

C7H15N3O3 — CID 163290003

IUPAC2-[methyl-(1-methylazetidin-3-yl)amino]ethyl nitrate
SMILESCN1CC(N(C)CCO[N+](=O)[O-])C1
InChIInChI=1S/C7H15N3O3/c1-8-5-7(6-8)9(2)3-4-13-10(11)12/h7H,3-6H2,1-2H3
InChIKeyJAMQJKCMTHDGOQ-UHFFFAOYSA-N
MW189.21 g/mol
LogP-0.56
Rot. Bonds5

About 2-[methyl-(1-methylazetidin-3-yl)amino]ethyl nitrate

2-[methyl-(1-methylazetidin-3-yl)amino]ethyl nitrate (PubChem CID 163290003) has the molecular formula C7H15N3O3 and a molecular weight of 189.21 g/mol. Its IUPAC name is 2-[methyl-(1-methylazetidin-3-yl)amino]ethyl nitrate.

Molecular Properties

Compound Name2-[methyl-(1-methylazetidin-3-yl)amino]ethyl nitrate
PubChem CID163290003
Molecular FormulaC7H15N3O3
Molecular Weight189.21 g/mol
Exact Mass189.11
IUPAC Name2-[methyl-(1-methylazetidin-3-yl)amino]ethyl nitrate
SMILESCN1CC(N(C)CCO[N+](=O)[O-])C1
InChIInChI=1S/C7H15N3O3/c1-8-5-7(6-8)9(2)3-4-13-10(11)12/h7H,3-6H2,1-2H3
InChIKeyJAMQJKCMTHDGOQ-UHFFFAOYSA-N
XLogP-0.56
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 5-0.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-(1-methylazetidin-3-yl)amino]ethyl nitrate?
The IUPAC name of 2-[methyl-(1-methylazetidin-3-yl)amino]ethyl nitrate (CID 163290003) is 2-[methyl-(1-methylazetidin-3-yl)amino]ethyl nitrate.
What is the SMILES notation for 2-[methyl-(1-methylazetidin-3-yl)amino]ethyl nitrate?
The canonical SMILES for 2-[methyl-(1-methylazetidin-3-yl)amino]ethyl nitrate is CN1CC(N(C)CCO[N+](=O)[O-])C1.
What is the InChIKey of 2-[methyl-(1-methylazetidin-3-yl)amino]ethyl nitrate?
The InChIKey is JAMQJKCMTHDGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N3O3/c1-8-5-7(6-8)9(2)3-4-13-10(11)12/h7H,3-6H2,1-2H3.
What are the key properties of 2-[methyl-(1-methylazetidin-3-yl)amino]ethyl nitrate?
2-[methyl-(1-methylazetidin-3-yl)amino]ethyl nitrate has a molecular weight of 189.21 g/mol, XLogP of -0.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-(1-methylazetidin-3-yl)amino]ethyl nitrate is sourced from PubChem (CID 163290003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).