5-(methylamino)-6-oxohex-5-enoyl chloride

C7H10ClNO2 — CID 176533805

IUPAC5-(methylamino)-6-oxohex-5-enoyl chloride
SMILESCNC(=C=O)CCCC(=O)Cl
InChIInChI=1S/C7H10ClNO2/c1-9-6(5-10)3-2-4-7(8)11/h9H,2-4H2,1H3
InChIKeyHAYUBXVANWZKCQ-UHFFFAOYSA-N
MW175.62 g/mol
LogP0.86
Rot. Bonds5

About 5-(methylamino)-6-oxohex-5-enoyl chloride

5-(methylamino)-6-oxohex-5-enoyl chloride (PubChem CID 176533805) has the molecular formula C7H10ClNO2 and a molecular weight of 175.62 g/mol. Its IUPAC name is 5-(methylamino)-6-oxohex-5-enoyl chloride.

Molecular Properties

Compound Name5-(methylamino)-6-oxohex-5-enoyl chloride
PubChem CID176533805
Molecular FormulaC7H10ClNO2
Molecular Weight175.62 g/mol
Exact Mass175.04
IUPAC Name5-(methylamino)-6-oxohex-5-enoyl chloride
SMILESCNC(=C=O)CCCC(=O)Cl
InChIInChI=1S/C7H10ClNO2/c1-9-6(5-10)3-2-4-7(8)11/h9H,2-4H2,1H3
InChIKeyHAYUBXVANWZKCQ-UHFFFAOYSA-N
XLogP0.86
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.62
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-7-oxohept-6-enoyl chloride
CID 170945185
pentanoyl chloride;hydrofluoride
CID 174423538
3-(methylamino)propanoyl chloride
CID 21027253
(6S)-5,5-dimethyl-6-(methylamino)heptanoyl chloride
CID 146300999
(14-chloro-14-oxotetradecyl)-trimethylazanium
CID 177226605
nonadecanoyl chloride
CID 4250939
5-methyliminopentanoyl chloride
CID 123728078
7,7-dimethyl-5,6-dioxooctanoyl chloride
CID 150924654
pentanedioyl dichloride;2,4,6-trichloro-1,3,5-triazine
CID 146255266
8,8-dimethyl-5,6-dioxononanoyl chloride
CID 151472266
(5R,9R)-5,9,13-trimethyltetradecanoyl chloride
CID 118035354
sodium;bis(dodecanoyl chloride);hydride
CID 175516799

Frequently Asked Questions

What is the IUPAC name of 5-(methylamino)-6-oxohex-5-enoyl chloride?
The IUPAC name of 5-(methylamino)-6-oxohex-5-enoyl chloride (CID 176533805) is 5-(methylamino)-6-oxohex-5-enoyl chloride.
What is the SMILES notation for 5-(methylamino)-6-oxohex-5-enoyl chloride?
The canonical SMILES for 5-(methylamino)-6-oxohex-5-enoyl chloride is CNC(=C=O)CCCC(=O)Cl.
What is the InChIKey of 5-(methylamino)-6-oxohex-5-enoyl chloride?
The InChIKey is HAYUBXVANWZKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClNO2/c1-9-6(5-10)3-2-4-7(8)11/h9H,2-4H2,1H3.
What are the key properties of 5-(methylamino)-6-oxohex-5-enoyl chloride?
5-(methylamino)-6-oxohex-5-enoyl chloride has a molecular weight of 175.62 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylamino)-6-oxohex-5-enoyl chloride is sourced from PubChem (CID 176533805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).