methyl (2Z)-2-[[3-(2,6-dichlorophenyl)-2-oxopropyl]hydrazinylidene]propanoate

C13H14Cl2N2O3 — CID 87466621

IUPACmethyl (2Z)-2-[[3-(2,6-dichlorophenyl)-2-oxopropyl]hydrazinylidene]propanoate
SMILESCOC(=O)/C(C)=N\NCC(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C13H14Cl2N2O3/c1-8(13(19)20-2)17-16-7-9(18)6-10-11(14)4-3-5-12(10)15/h3-5,16H,6-7H2,1-2H3/b17-8-
InChIKeyAIQINOJTAMXDTH-IUXPMGMMSA-N
MW317.17 g/mol
LogP2.24
Rot. Bonds6

About methyl (2Z)-2-[[3-(2,6-dichlorophenyl)-2-oxopropyl]hydrazinylidene]propanoate

methyl (2Z)-2-[[3-(2,6-dichlorophenyl)-2-oxopropyl]hydrazinylidene]propanoate (PubChem CID 87466621) has the molecular formula C13H14Cl2N2O3 and a molecular weight of 317.17 g/mol. Its IUPAC name is methyl (2Z)-2-[[3-(2,6-dichlorophenyl)-2-oxopropyl]hydrazinylidene]propanoate.

Molecular Properties

Compound Namemethyl (2Z)-2-[[3-(2,6-dichlorophenyl)-2-oxopropyl]hydrazinylidene]propanoate
PubChem CID87466621
Molecular FormulaC13H14Cl2N2O3
Molecular Weight317.17 g/mol
Exact Mass316.04
IUPAC Namemethyl (2Z)-2-[[3-(2,6-dichlorophenyl)-2-oxopropyl]hydrazinylidene]propanoate
SMILESCOC(=O)/C(C)=N\NCC(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C13H14Cl2N2O3/c1-8(13(19)20-2)17-16-7-9(18)6-10-11(14)4-3-5-12(10)15/h3-5,16H,6-7H2,1-2H3/b17-8-
InChIKeyAIQINOJTAMXDTH-IUXPMGMMSA-N
XLogP2.24
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.17
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2,6-dichlorophenyl)-4-methylpent-4-en-2-one
CID 79179750
1-(2,6-dichlorophenyl)-4-methoxybutan-2-one
CID 62620067
1-(cyclopentylamino)-3-(2,6-dichlorophenyl)propan-2-one
CID 116558986
1-(2-chlorophenyl)-3-(2,6-dichlorophenyl)propan-2-one
CID 63409565
1-(2-bromo-5-methoxyphenyl)-3-(2,6-dichlorophenyl)propan-2-one
CID 65328007
2-(2,6-dichlorophenyl)-N'-methoxyethanimidamide
CID 12728425
2-(2,6-dichlorophenyl)-N-[(E)-N'-methoxycarbamimidoyl]acetamide
CID 135493715
4-amino-1-(2,6-dichlorophenyl)-4-methylpentan-2-one
CID 116580998
1-(2,6-dichlorophenyl)heptan-2-one
CID 62621571
1-(2,6-dichlorophenyl)-4-methylheptan-2-one
CID 63409402
methyl (2Z)-2-(2,3-dichlorophenyl)-2-(ethylhydrazinylidene)acetate
CID 139220460
(E)-3-[(2,6-dichlorophenyl)methyl]-4-hydroxypent-3-en-2-one
CID 7075005

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[[3-(2,6-dichlorophenyl)-2-oxopropyl]hydrazinylidene]propanoate?
The IUPAC name of methyl (2Z)-2-[[3-(2,6-dichlorophenyl)-2-oxopropyl]hydrazinylidene]propanoate (CID 87466621) is methyl (2Z)-2-[[3-(2,6-dichlorophenyl)-2-oxopropyl]hydrazinylidene]propanoate.
What is the SMILES notation for methyl (2Z)-2-[[3-(2,6-dichlorophenyl)-2-oxopropyl]hydrazinylidene]propanoate?
The canonical SMILES for methyl (2Z)-2-[[3-(2,6-dichlorophenyl)-2-oxopropyl]hydrazinylidene]propanoate is COC(=O)/C(C)=N\NCC(=O)Cc1c(Cl)cccc1Cl.
What is the InChIKey of methyl (2Z)-2-[[3-(2,6-dichlorophenyl)-2-oxopropyl]hydrazinylidene]propanoate?
The InChIKey is AIQINOJTAMXDTH-IUXPMGMMSA-N. The full InChI is InChI=1S/C13H14Cl2N2O3/c1-8(13(19)20-2)17-16-7-9(18)6-10-11(14)4-3-5-12(10)15/h3-5,16H,6-7H2,1-2H3/b17-8-.
What are the key properties of methyl (2Z)-2-[[3-(2,6-dichlorophenyl)-2-oxopropyl]hydrazinylidene]propanoate?
methyl (2Z)-2-[[3-(2,6-dichlorophenyl)-2-oxopropyl]hydrazinylidene]propanoate has a molecular weight of 317.17 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[[3-(2,6-dichlorophenyl)-2-oxopropyl]hydrazinylidene]propanoate is sourced from PubChem (CID 87466621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).