1-[4,7-bis(2-chloroacetyl)-1,4,7-triazonan-1-yl]-2-chloroethanone

C12H18Cl3N3O3 — CID 67742151

IUPAC1-[4,7-bis(2-chloroacetyl)-1,4,7-triazonan-1-yl]-2-chloroethanone
SMILESO=C(CCl)N1CCN(C(=O)CCl)CCN(C(=O)CCl)CC1
InChIInChI=1S/C12H18Cl3N3O3/c13-7-10(19)16-1-2-17(11(20)8-14)5-6-18(4-3-16)12(21)9-15/h1-9H2
InChIKeyVITRFBWOHICMMS-UHFFFAOYSA-N
MW358.65 g/mol
LogP0.20
Rot. Bonds3

About 1-[4,7-bis(2-chloroacetyl)-1,4,7-triazonan-1-yl]-2-chloroethanone

1-[4,7-bis(2-chloroacetyl)-1,4,7-triazonan-1-yl]-2-chloroethanone (PubChem CID 67742151) has the molecular formula C12H18Cl3N3O3 and a molecular weight of 358.65 g/mol. Its IUPAC name is 1-[4,7-bis(2-chloroacetyl)-1,4,7-triazonan-1-yl]-2-chloroethanone.

Molecular Properties

Compound Name1-[4,7-bis(2-chloroacetyl)-1,4,7-triazonan-1-yl]-2-chloroethanone
PubChem CID67742151
Molecular FormulaC12H18Cl3N3O3
Molecular Weight358.65 g/mol
Exact Mass357.04
IUPAC Name1-[4,7-bis(2-chloroacetyl)-1,4,7-triazonan-1-yl]-2-chloroethanone
SMILESO=C(CCl)N1CCN(C(=O)CCl)CCN(C(=O)CCl)CC1
InChIInChI=1S/C12H18Cl3N3O3/c13-7-10(19)16-1-2-17(11(20)8-14)5-6-18(4-3-16)12(21)9-15/h1-9H2
InChIKeyVITRFBWOHICMMS-UHFFFAOYSA-N
XLogP0.20
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.65
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-chloro-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone
CID 60808366
2-chloro-1-morpholin-4-ylethanone;2-chloro-1-piperidin-1-ylethanone
CID 21435705
1-(8-azaspiro[4.6]undecan-8-yl)-2-chloroethanone
CID 167588263
1-[4-(2-chloroacetyl)piperazin-1-yl]-3-cyclohexylpropan-1-one
CID 108569580
1-[4-(2-chloroacetyl)piperazin-1-yl]cyclopentane-1-carboxamide
CID 146085902
2-chloro-1-(1,7-diazaspiro[3.5]nonan-7-yl)ethanone
CID 71646509
1-(4-benzylpiperazin-1-yl)-2-chloroethanone;hydrochloride
CID 16806065
2-chloro-1-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone
CID 103881627
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-chloroethanone
CID 52908095
2-chloro-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 19297280
2-chloro-1-[4-[(3R,4S)-4-hydroxyoxolan-3-yl]piperazin-1-yl]ethanone
CID 146102184
2-chloro-1-[4-(2-sulfanylbenzoyl)piperazin-1-yl]ethanone
CID 108569413

Frequently Asked Questions

What is the IUPAC name of 1-[4,7-bis(2-chloroacetyl)-1,4,7-triazonan-1-yl]-2-chloroethanone?
The IUPAC name of 1-[4,7-bis(2-chloroacetyl)-1,4,7-triazonan-1-yl]-2-chloroethanone (CID 67742151) is 1-[4,7-bis(2-chloroacetyl)-1,4,7-triazonan-1-yl]-2-chloroethanone.
What is the SMILES notation for 1-[4,7-bis(2-chloroacetyl)-1,4,7-triazonan-1-yl]-2-chloroethanone?
The canonical SMILES for 1-[4,7-bis(2-chloroacetyl)-1,4,7-triazonan-1-yl]-2-chloroethanone is O=C(CCl)N1CCN(C(=O)CCl)CCN(C(=O)CCl)CC1.
What is the InChIKey of 1-[4,7-bis(2-chloroacetyl)-1,4,7-triazonan-1-yl]-2-chloroethanone?
The InChIKey is VITRFBWOHICMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18Cl3N3O3/c13-7-10(19)16-1-2-17(11(20)8-14)5-6-18(4-3-16)12(21)9-15/h1-9H2.
What are the key properties of 1-[4,7-bis(2-chloroacetyl)-1,4,7-triazonan-1-yl]-2-chloroethanone?
1-[4,7-bis(2-chloroacetyl)-1,4,7-triazonan-1-yl]-2-chloroethanone has a molecular weight of 358.65 g/mol, XLogP of 0.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,7-bis(2-chloroacetyl)-1,4,7-triazonan-1-yl]-2-chloroethanone is sourced from PubChem (CID 67742151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).