methyl 8-(chloroamino)octanoate

C9H18ClNO2 — CID 130197424

IUPACmethyl 8-(chloroamino)octanoate
SMILESCOC(=O)CCCCCCCNCl
InChIInChI=1S/C9H18ClNO2/c1-13-9(12)7-5-3-2-4-6-8-11-10/h11H,2-8H2,1H3
InChIKeyDKQURINOHYIZBE-UHFFFAOYSA-N
MW207.70 g/mol
LogP2.24
Rot. Bonds8

About methyl 8-(chloroamino)octanoate

methyl 8-(chloroamino)octanoate (PubChem CID 130197424) has the molecular formula C9H18ClNO2 and a molecular weight of 207.70 g/mol. Its IUPAC name is methyl 8-(chloroamino)octanoate.

Molecular Properties

Compound Namemethyl 8-(chloroamino)octanoate
PubChem CID130197424
Molecular FormulaC9H18ClNO2
Molecular Weight207.70 g/mol
Exact Mass207.10
IUPAC Namemethyl 8-(chloroamino)octanoate
SMILESCOC(=O)CCCCCCCNCl
InChIInChI=1S/C9H18ClNO2/c1-13-9(12)7-5-3-2-4-6-8-11-10/h11H,2-8H2,1H3
InChIKeyDKQURINOHYIZBE-UHFFFAOYSA-N
XLogP2.24
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.70
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl dotriacontanedioate
CID 14325565
dimethyl tricosanedioate
CID 12632762
dimethyl hexanedioate;λ2-stannane
CID 173290075
dimethyl hexanedioate;stannane
CID 173290076
methyl 7-chloroheptanoate
CID 529989
methyl 6-[[6-[[6-[[6-[(6-methoxy-6-oxohexyl)amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexanoate
CID 71625530
dimethyl 9-oxooctadecanedioate
CID 544455
dimethyl hexanedioate;molecular hydrogen
CID 173272620
methyl 20-bromoicosanoate
CID 155895697
methyl heptadecanoate
CID 15609
methyl 14-hydroxytetradecanoate
CID 13245690

Frequently Asked Questions

What is the IUPAC name of methyl 8-(chloroamino)octanoate?
The IUPAC name of methyl 8-(chloroamino)octanoate (CID 130197424) is methyl 8-(chloroamino)octanoate.
What is the SMILES notation for methyl 8-(chloroamino)octanoate?
The canonical SMILES for methyl 8-(chloroamino)octanoate is COC(=O)CCCCCCCNCl.
What is the InChIKey of methyl 8-(chloroamino)octanoate?
The InChIKey is DKQURINOHYIZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClNO2/c1-13-9(12)7-5-3-2-4-6-8-11-10/h11H,2-8H2,1H3.
What are the key properties of methyl 8-(chloroamino)octanoate?
methyl 8-(chloroamino)octanoate has a molecular weight of 207.70 g/mol, XLogP of 2.24, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-(chloroamino)octanoate is sourced from PubChem (CID 130197424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).