methyl 3-(2-chloro-6-fluorophenyl)-2-diazo-3-oxopropanoate

C10H6ClFN2O3 — CID 86613890

IUPACmethyl 3-(2-chloro-6-fluorophenyl)-2-diazo-3-oxopropanoate
SMILESCOC(=O)C(=[N+]=[N-])C(=O)c1c(F)cccc1Cl
InChIInChI=1S/C10H6ClFN2O3/c1-17-10(16)8(14-13)9(15)7-5(11)3-2-4-6(7)12/h2-4H,1H3
InChIKeyLDMTVVLAQSUQAG-UHFFFAOYSA-N
MW256.62 g/mol
LogP1.51
Rot. Bonds3

About methyl 3-(2-chloro-6-fluorophenyl)-2-diazo-3-oxopropanoate

methyl 3-(2-chloro-6-fluorophenyl)-2-diazo-3-oxopropanoate (PubChem CID 86613890) has the molecular formula C10H6ClFN2O3 and a molecular weight of 256.62 g/mol. Its IUPAC name is methyl 3-(2-chloro-6-fluorophenyl)-2-diazo-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(2-chloro-6-fluorophenyl)-2-diazo-3-oxopropanoate
PubChem CID86613890
Molecular FormulaC10H6ClFN2O3
Molecular Weight256.62 g/mol
Exact Mass256.01
IUPAC Namemethyl 3-(2-chloro-6-fluorophenyl)-2-diazo-3-oxopropanoate
SMILESCOC(=O)C(=[N+]=[N-])C(=O)c1c(F)cccc1Cl
InChIInChI=1S/C10H6ClFN2O3/c1-17-10(16)8(14-13)9(15)7-5(11)3-2-4-6(7)12/h2-4H,1H3
InChIKeyLDMTVVLAQSUQAG-UHFFFAOYSA-N
XLogP1.51
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.62
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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methyl 2-(2-chloro-6-methylphenyl)-2-oxoacetate
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methyl 2-diazo-3-(4-methylphenyl)-3-oxopropanoate
CID 136999505
N-[2-[(2-chloro-6-fluorobenzoyl)amino]ethyl]-2,6-dimethoxybenzamide
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2-chloro-N-(cyanomethyl)-6-fluorobenzamide
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1-(2-chloro-6-fluorophenyl)-4-methoxybutan-1-one
CID 115815531
2-chloro-6-fluoro-N-(2,2,2-trifluoroethoxy)benzamide
CID 81340114
2-chloro-6-fluoro-N,N-bis(2-methoxyethyl)benzamide
CID 51074979
(2-chloro-6-fluorophenyl)-(3-fluoro-4-methoxyphenyl)methanone
CID 43474062
methyl 2-fluoro-6-(2,3,4,5,6-pentachlorophenyl)benzoate
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propyl 2-chloro-6-fluorobenzoate
CID 43389524

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-chloro-6-fluorophenyl)-2-diazo-3-oxopropanoate?
The IUPAC name of methyl 3-(2-chloro-6-fluorophenyl)-2-diazo-3-oxopropanoate (CID 86613890) is methyl 3-(2-chloro-6-fluorophenyl)-2-diazo-3-oxopropanoate.
What is the SMILES notation for methyl 3-(2-chloro-6-fluorophenyl)-2-diazo-3-oxopropanoate?
The canonical SMILES for methyl 3-(2-chloro-6-fluorophenyl)-2-diazo-3-oxopropanoate is COC(=O)C(=[N+]=[N-])C(=O)c1c(F)cccc1Cl.
What is the InChIKey of methyl 3-(2-chloro-6-fluorophenyl)-2-diazo-3-oxopropanoate?
The InChIKey is LDMTVVLAQSUQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClFN2O3/c1-17-10(16)8(14-13)9(15)7-5(11)3-2-4-6(7)12/h2-4H,1H3.
What are the key properties of methyl 3-(2-chloro-6-fluorophenyl)-2-diazo-3-oxopropanoate?
methyl 3-(2-chloro-6-fluorophenyl)-2-diazo-3-oxopropanoate has a molecular weight of 256.62 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-chloro-6-fluorophenyl)-2-diazo-3-oxopropanoate is sourced from PubChem (CID 86613890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).