3-chloro-N-(1,4-dioxepan-6-yl)propanamide

C8H14ClNO3 — CID 130658722

IUPAC3-chloro-N-(1,4-dioxepan-6-yl)propanamide
SMILESO=C(CCCl)NC1COCCOC1
InChIInChI=1S/C8H14ClNO3/c9-2-1-8(11)10-7-5-12-3-4-13-6-7/h7H,1-6H2,(H,10,11)
InChIKeySMJPHNPRLQTZTE-UHFFFAOYSA-N
MW207.66 g/mol
LogP0.15
Rot. Bonds3

About 3-chloro-N-(1,4-dioxepan-6-yl)propanamide

3-chloro-N-(1,4-dioxepan-6-yl)propanamide (PubChem CID 130658722) has the molecular formula C8H14ClNO3 and a molecular weight of 207.66 g/mol. Its IUPAC name is 3-chloro-N-(1,4-dioxepan-6-yl)propanamide.

Molecular Properties

Compound Name3-chloro-N-(1,4-dioxepan-6-yl)propanamide
PubChem CID130658722
Molecular FormulaC8H14ClNO3
Molecular Weight207.66 g/mol
Exact Mass207.07
IUPAC Name3-chloro-N-(1,4-dioxepan-6-yl)propanamide
SMILESO=C(CCCl)NC1COCCOC1
InChIInChI=1S/C8H14ClNO3/c9-2-1-8(11)10-7-5-12-3-4-13-6-7/h7H,1-6H2,(H,10,11)
InChIKeySMJPHNPRLQTZTE-UHFFFAOYSA-N
XLogP0.15
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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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Related Compounds

N-(1,4-dioxepan-6-yl)-3-sulfanylpropanamide
CID 130616046
4-chloro-N-(oxolan-3-yl)butanamide
CID 80717187
5-chloro-N-(oxan-3-yl)pentanamide
CID 63363269
3-chloro-N-cycloheptylpropanamide
CID 5152151
methyl N-(1,4-dioxepan-6-yl)carbamate
CID 130643891
3-chloro-N-[4-(trifluoromethyl)cyclohexyl]propanamide
CID 43701255
4-chloro-N-cyclopropylbutanamide
CID 5152347
3-chloro-N-[2-(cyclopropylamino)-2-oxoethyl]propanamide
CID 43568420
4-amino-4-methyl-N-(oxolan-3-yl)pentanamide
CID 80713467
3-ethylsulfonyl-N-(oxan-3-yl)propanamide
CID 176706473
3-chloro-N-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)propanamide
CID 91987853
3-chloro-N-[4-(2-methylbutan-2-yl)cyclohexyl]propanamide
CID 43696457

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1,4-dioxepan-6-yl)propanamide?
The IUPAC name of 3-chloro-N-(1,4-dioxepan-6-yl)propanamide (CID 130658722) is 3-chloro-N-(1,4-dioxepan-6-yl)propanamide.
What is the SMILES notation for 3-chloro-N-(1,4-dioxepan-6-yl)propanamide?
The canonical SMILES for 3-chloro-N-(1,4-dioxepan-6-yl)propanamide is O=C(CCCl)NC1COCCOC1.
What is the InChIKey of 3-chloro-N-(1,4-dioxepan-6-yl)propanamide?
The InChIKey is SMJPHNPRLQTZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClNO3/c9-2-1-8(11)10-7-5-12-3-4-13-6-7/h7H,1-6H2,(H,10,11).
What are the key properties of 3-chloro-N-(1,4-dioxepan-6-yl)propanamide?
3-chloro-N-(1,4-dioxepan-6-yl)propanamide has a molecular weight of 207.66 g/mol, XLogP of 0.15, 3 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-dioxepan-6-yl)propanamide is sourced from PubChem (CID 130658722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).