ethyl 2-(chloroamino)-5-methyl-3-oxohexanoate

C9H16ClNO3 — CID 89093567

IUPACethyl 2-(chloroamino)-5-methyl-3-oxohexanoate
SMILESCCOC(=O)C(NCl)C(=O)CC(C)C
InChIInChI=1S/C9H16ClNO3/c1-4-14-9(13)8(11-10)7(12)5-6(2)3/h6,8,11H,4-5H2,1-3H3
InChIKeyRRHMTTQFKIMPOL-UHFFFAOYSA-N
MW221.68 g/mol
LogP1.28
Rot. Bonds6

About ethyl 2-(chloroamino)-5-methyl-3-oxohexanoate

ethyl 2-(chloroamino)-5-methyl-3-oxohexanoate (PubChem CID 89093567) has the molecular formula C9H16ClNO3 and a molecular weight of 221.68 g/mol. Its IUPAC name is ethyl 2-(chloroamino)-5-methyl-3-oxohexanoate.

Molecular Properties

Compound Nameethyl 2-(chloroamino)-5-methyl-3-oxohexanoate
PubChem CID89093567
Molecular FormulaC9H16ClNO3
Molecular Weight221.68 g/mol
Exact Mass221.08
IUPAC Nameethyl 2-(chloroamino)-5-methyl-3-oxohexanoate
SMILESCCOC(=O)C(NCl)C(=O)CC(C)C
InChIInChI=1S/C9H16ClNO3/c1-4-14-9(13)8(11-10)7(12)5-6(2)3/h6,8,11H,4-5H2,1-3H3
InChIKeyRRHMTTQFKIMPOL-UHFFFAOYSA-N
XLogP1.28
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.68
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-methyl-3-oxo-2-(pyridine-2-carbonylamino)hexanoate
CID 59226293
diethyl 2-methylpropanedioate;zirconium
CID 174876844
ethyl 2-(hydroxyamino)-3-oxobutanoate
CID 57252315
3-ethoxy-2-[(2-hydroxyimino-4-methylpentanoyl)amino]-3-oxopropanoic acid
CID 86749040
ethyl 4-(2-ethoxycarbonyl-5-methyl-3-oxohexyl)benzoate
CID 165350906
ethyl acetate;bis(propan-2-ol)
CID 87186921
1,1-dichloro-4-methylpentan-2-one
CID 5323818
diethyl (2S,3R)-2,3-dichlorobutanedioate
CID 13402517
2,5-dimethyloctan-4-one
CID 88817499
diethyl (2R,3R)-2,3-bis(2-methylpropyl)butanedioate
CID 100932305
ethyl 2-methylpropanoate;pentachloro-λ5-stibane
CID 139244131
methyl 5-methyl-3-oxo-2-sulfanylhexanoate
CID 88782619

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(chloroamino)-5-methyl-3-oxohexanoate?
The IUPAC name of ethyl 2-(chloroamino)-5-methyl-3-oxohexanoate (CID 89093567) is ethyl 2-(chloroamino)-5-methyl-3-oxohexanoate.
What is the SMILES notation for ethyl 2-(chloroamino)-5-methyl-3-oxohexanoate?
The canonical SMILES for ethyl 2-(chloroamino)-5-methyl-3-oxohexanoate is CCOC(=O)C(NCl)C(=O)CC(C)C.
What is the InChIKey of ethyl 2-(chloroamino)-5-methyl-3-oxohexanoate?
The InChIKey is RRHMTTQFKIMPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO3/c1-4-14-9(13)8(11-10)7(12)5-6(2)3/h6,8,11H,4-5H2,1-3H3.
What are the key properties of ethyl 2-(chloroamino)-5-methyl-3-oxohexanoate?
ethyl 2-(chloroamino)-5-methyl-3-oxohexanoate has a molecular weight of 221.68 g/mol, XLogP of 1.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(chloroamino)-5-methyl-3-oxohexanoate is sourced from PubChem (CID 89093567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).