methyl 2-[(2,6-dichlorobenzoyl)amino]pent-4-ynoate

C13H11Cl2NO3 — CID 20610296

IUPACmethyl 2-[(2,6-dichlorobenzoyl)amino]pent-4-ynoate
SMILESC#CCC(NC(=O)c1c(Cl)cccc1Cl)C(=O)OC
InChIInChI=1S/C13H11Cl2NO3/c1-3-5-10(13(18)19-2)16-12(17)11-8(14)6-4-7-9(11)15/h1,4,6-7,10H,5H2,2H3,(H,16,17)
InChIKeyFMNPNOHEOYUGCS-UHFFFAOYSA-N
MW300.14 g/mol
LogP2.29
Rot. Bonds4

About methyl 2-[(2,6-dichlorobenzoyl)amino]pent-4-ynoate

methyl 2-[(2,6-dichlorobenzoyl)amino]pent-4-ynoate (PubChem CID 20610296) has the molecular formula C13H11Cl2NO3 and a molecular weight of 300.14 g/mol. Its IUPAC name is methyl 2-[(2,6-dichlorobenzoyl)amino]pent-4-ynoate.

Molecular Properties

Compound Namemethyl 2-[(2,6-dichlorobenzoyl)amino]pent-4-ynoate
PubChem CID20610296
Molecular FormulaC13H11Cl2NO3
Molecular Weight300.14 g/mol
Exact Mass299.01
IUPAC Namemethyl 2-[(2,6-dichlorobenzoyl)amino]pent-4-ynoate
SMILESC#CCC(NC(=O)c1c(Cl)cccc1Cl)C(=O)OC
InChIInChI=1S/C13H11Cl2NO3/c1-3-5-10(13(18)19-2)16-12(17)11-8(14)6-4-7-9(11)15/h1,4,6-7,10H,5H2,2H3,(H,16,17)
InChIKeyFMNPNOHEOYUGCS-UHFFFAOYSA-N
XLogP2.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.14
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2,3-bis[(2,6-dichlorobenzoyl)amino]propanoate
CID 139970116
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]sulfanylbutanoate
CID 70122341
methyl (2S)-3-[4-(bromomethyl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate
CID 59665346
4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]benzoic acid;ethane
CID 143677069
(2R)-3-[(2R)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]sulfanyl-2-[(2,6-dimethoxybenzoyl)amino]propanoic acid
CID 70124443
methyl 2-[(2-chloro-6-fluorobenzoyl)amino]-3-phenylpropanoate
CID 110493573
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-prop-2-enoxyphenyl)propanoate
CID 59665488
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(methylamino)ethoxy]phenyl]propanoate
CID 68909362
methyl (2S)-3-(3-acetyl-4-hydroxyphenyl)-2-[(2,6-dichlorobenzoyl)amino]propanoate
CID 142343966
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-6-(2,6-dimethylanilino)-6-oxohex-4-enoate
CID 70123210
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-formylphenyl)phenyl]propanoate
CID 54369932
ethyl 2-[(2,6-dichlorobenzoyl)amino]propanoate
CID 54960145

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,6-dichlorobenzoyl)amino]pent-4-ynoate?
The IUPAC name of methyl 2-[(2,6-dichlorobenzoyl)amino]pent-4-ynoate (CID 20610296) is methyl 2-[(2,6-dichlorobenzoyl)amino]pent-4-ynoate.
What is the SMILES notation for methyl 2-[(2,6-dichlorobenzoyl)amino]pent-4-ynoate?
The canonical SMILES for methyl 2-[(2,6-dichlorobenzoyl)amino]pent-4-ynoate is C#CCC(NC(=O)c1c(Cl)cccc1Cl)C(=O)OC.
What is the InChIKey of methyl 2-[(2,6-dichlorobenzoyl)amino]pent-4-ynoate?
The InChIKey is FMNPNOHEOYUGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2NO3/c1-3-5-10(13(18)19-2)16-12(17)11-8(14)6-4-7-9(11)15/h1,4,6-7,10H,5H2,2H3,(H,16,17).
What are the key properties of methyl 2-[(2,6-dichlorobenzoyl)amino]pent-4-ynoate?
methyl 2-[(2,6-dichlorobenzoyl)amino]pent-4-ynoate has a molecular weight of 300.14 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,6-dichlorobenzoyl)amino]pent-4-ynoate is sourced from PubChem (CID 20610296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).