3-chloro-N-(1,4-dioxan-2-ylmethyl)propanamide

C8H14ClNO3 — CID 61023821

IUPAC3-chloro-N-(1,4-dioxan-2-ylmethyl)propanamide
SMILESO=C(CCCl)NCC1COCCO1
InChIInChI=1S/C8H14ClNO3/c9-2-1-8(11)10-5-7-6-12-3-4-13-7/h7H,1-6H2,(H,10,11)
InChIKeyIVNCZPYIRMTHHX-UHFFFAOYSA-N
MW207.66 g/mol
LogP0.15
Rot. Bonds4

About 3-chloro-N-(1,4-dioxan-2-ylmethyl)propanamide

3-chloro-N-(1,4-dioxan-2-ylmethyl)propanamide (PubChem CID 61023821) has the molecular formula C8H14ClNO3 and a molecular weight of 207.66 g/mol. Its IUPAC name is 3-chloro-N-(1,4-dioxan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-chloro-N-(1,4-dioxan-2-ylmethyl)propanamide
PubChem CID61023821
Molecular FormulaC8H14ClNO3
Molecular Weight207.66 g/mol
Exact Mass207.07
IUPAC Name3-chloro-N-(1,4-dioxan-2-ylmethyl)propanamide
SMILESO=C(CCCl)NCC1COCCO1
InChIInChI=1S/C8H14ClNO3/c9-2-1-8(11)10-5-7-6-12-3-4-13-7/h7H,1-6H2,(H,10,11)
InChIKeyIVNCZPYIRMTHHX-UHFFFAOYSA-N
XLogP0.15
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.66
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-chloro-N-(1,4-dioxan-2-ylmethyl)propanamide?
The IUPAC name of 3-chloro-N-(1,4-dioxan-2-ylmethyl)propanamide (CID 61023821) is 3-chloro-N-(1,4-dioxan-2-ylmethyl)propanamide.
What is the SMILES notation for 3-chloro-N-(1,4-dioxan-2-ylmethyl)propanamide?
The canonical SMILES for 3-chloro-N-(1,4-dioxan-2-ylmethyl)propanamide is O=C(CCCl)NCC1COCCO1.
What is the InChIKey of 3-chloro-N-(1,4-dioxan-2-ylmethyl)propanamide?
The InChIKey is IVNCZPYIRMTHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClNO3/c9-2-1-8(11)10-5-7-6-12-3-4-13-7/h7H,1-6H2,(H,10,11).
What are the key properties of 3-chloro-N-(1,4-dioxan-2-ylmethyl)propanamide?
3-chloro-N-(1,4-dioxan-2-ylmethyl)propanamide has a molecular weight of 207.66 g/mol, XLogP of 0.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1,4-dioxan-2-ylmethyl)propanamide is sourced from PubChem (CID 61023821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).