3-(chloroamino)tridecan-4-one

C13H26ClNO — CID 87481365

IUPAC3-(chloroamino)tridecan-4-one
SMILESCCCCCCCCCC(=O)C(CC)NCl
InChIInChI=1S/C13H26ClNO/c1-3-5-6-7-8-9-10-11-13(16)12(4-2)15-14/h12,15H,3-11H2,1-2H3
InChIKeyLAGDBIPTXDLRPC-UHFFFAOYSA-N
MW247.81 g/mol
LogP4.22
Rot. Bonds11

About 3-(chloroamino)tridecan-4-one

3-(chloroamino)tridecan-4-one (PubChem CID 87481365) has the molecular formula C13H26ClNO and a molecular weight of 247.81 g/mol. Its IUPAC name is 3-(chloroamino)tridecan-4-one.

Molecular Properties

Compound Name3-(chloroamino)tridecan-4-one
PubChem CID87481365
Molecular FormulaC13H26ClNO
Molecular Weight247.81 g/mol
Exact Mass247.17
IUPAC Name3-(chloroamino)tridecan-4-one
SMILESCCCCCCCCCC(=O)C(CC)NCl
InChIInChI=1S/C13H26ClNO/c1-3-5-6-7-8-9-10-11-13(16)12(4-2)15-14/h12,15H,3-11H2,1-2H3
InChIKeyLAGDBIPTXDLRPC-UHFFFAOYSA-N
XLogP4.22
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.81
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

3-(2,3-dihydroxypropylamino)pentacosan-4-one
CID 87150229
2-chloroheptadecan-3-one
CID 88651520
2-methylhexadecan-3-one
CID 58030381
25-methylnonatetracontane-24,26-dione
CID 173069947
2-ethyl-3-oxoicosanoic acid
CID 57213641
5-ethylpentadecan-6-one
CID 114966402
CID 57488644
CID 57488644
2-hydroxyicosan-3-one
CID 57023276
9-silylheptadecane-8,10-dione
CID 175052946
N-chlorodocosanamide
CID 141032944
(10R,11S)-10,11-dihydroxy-9,12-dioxooctadecanoic acid
CID 92856024
19-(1-hydroxypropyl)heptatriacontane-18,20-dione
CID 173146243

Frequently Asked Questions

What is the IUPAC name of 3-(chloroamino)tridecan-4-one?
The IUPAC name of 3-(chloroamino)tridecan-4-one (CID 87481365) is 3-(chloroamino)tridecan-4-one.
What is the SMILES notation for 3-(chloroamino)tridecan-4-one?
The canonical SMILES for 3-(chloroamino)tridecan-4-one is CCCCCCCCCC(=O)C(CC)NCl.
What is the InChIKey of 3-(chloroamino)tridecan-4-one?
The InChIKey is LAGDBIPTXDLRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26ClNO/c1-3-5-6-7-8-9-10-11-13(16)12(4-2)15-14/h12,15H,3-11H2,1-2H3.
What are the key properties of 3-(chloroamino)tridecan-4-one?
3-(chloroamino)tridecan-4-one has a molecular weight of 247.81 g/mol, XLogP of 4.22, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloroamino)tridecan-4-one is sourced from PubChem (CID 87481365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).