methyl 2,4-dichloro-3-(N-ethoxy-C-methylcarbonimidoyl)benzoate

C12H13Cl2NO3 — CID 139786259

IUPACmethyl 2,4-dichloro-3-(N-ethoxy-C-methylcarbonimidoyl)benzoate
SMILESCCON=C(C)c1c(Cl)ccc(C(=O)OC)c1Cl
InChIInChI=1S/C12H13Cl2NO3/c1-4-18-15-7(2)10-9(13)6-5-8(11(10)14)12(16)17-3/h5-6H,4H2,1-3H3
InChIKeyMIPVWGGQXYKNBI-UHFFFAOYSA-N
MW290.15 g/mol
LogP3.54
Rot. Bonds4

About methyl 2,4-dichloro-3-(N-ethoxy-C-methylcarbonimidoyl)benzoate

methyl 2,4-dichloro-3-(N-ethoxy-C-methylcarbonimidoyl)benzoate (PubChem CID 139786259) has the molecular formula C12H13Cl2NO3 and a molecular weight of 290.15 g/mol. Its IUPAC name is methyl 2,4-dichloro-3-(N-ethoxy-C-methylcarbonimidoyl)benzoate.

Molecular Properties

Compound Namemethyl 2,4-dichloro-3-(N-ethoxy-C-methylcarbonimidoyl)benzoate
PubChem CID139786259
Molecular FormulaC12H13Cl2NO3
Molecular Weight290.15 g/mol
Exact Mass289.03
IUPAC Namemethyl 2,4-dichloro-3-(N-ethoxy-C-methylcarbonimidoyl)benzoate
SMILESCCON=C(C)c1c(Cl)ccc(C(=O)OC)c1Cl
InChIInChI=1S/C12H13Cl2NO3/c1-4-18-15-7(2)10-9(13)6-5-8(11(10)14)12(16)17-3/h5-6H,4H2,1-3H3
InChIKeyMIPVWGGQXYKNBI-UHFFFAOYSA-N
XLogP3.54
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.15
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

methyl 2,4-dichloro-3-[3-(dimethylamino)-2-methylprop-2-enoyl]benzoate
CID 54569527
methyl 2,4-dichloro-3-fluorobenzoate
CID 121228328
methyl 3-(bromomethyl)-2,4-dichlorobenzoate
CID 15477480
methyl 2-chloro-4-ethylsulfinylbenzoate
CID 118419411
methyl 3-carbonochloridoyl-2,6-dichloro-N-methoxybenzenecarboximidate;methyl 2,4-dichloro-3-(propoxycarbamoyl)benzoate
CID 161466042
methyl 2-chloro-3-ethoxybenzoate
CID 153384236
methyl 2-chloro-4-ethylsulfonyl-3-[(2Z)-2-prop-2-enoxyiminopropoxy]benzoate
CID 87990764
methyl 4-chloro-2,3-diiodobenzoate
CID 131027106
methyl 2,3-dichloro-4-iodobenzoate
CID 134104394
methyl 3-chloro-2-ethoxy-4-methylbenzoate
CID 164896159
methyl 2-chloro-4-hydroxy-3-methylbenzoate
CID 11820124
methyl 2,6-dichloro-3-methoxybenzoate
CID 72942143

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dichloro-3-(N-ethoxy-C-methylcarbonimidoyl)benzoate?
The IUPAC name of methyl 2,4-dichloro-3-(N-ethoxy-C-methylcarbonimidoyl)benzoate (CID 139786259) is methyl 2,4-dichloro-3-(N-ethoxy-C-methylcarbonimidoyl)benzoate.
What is the SMILES notation for methyl 2,4-dichloro-3-(N-ethoxy-C-methylcarbonimidoyl)benzoate?
The canonical SMILES for methyl 2,4-dichloro-3-(N-ethoxy-C-methylcarbonimidoyl)benzoate is CCON=C(C)c1c(Cl)ccc(C(=O)OC)c1Cl.
What is the InChIKey of methyl 2,4-dichloro-3-(N-ethoxy-C-methylcarbonimidoyl)benzoate?
The InChIKey is MIPVWGGQXYKNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO3/c1-4-18-15-7(2)10-9(13)6-5-8(11(10)14)12(16)17-3/h5-6H,4H2,1-3H3.
What are the key properties of methyl 2,4-dichloro-3-(N-ethoxy-C-methylcarbonimidoyl)benzoate?
methyl 2,4-dichloro-3-(N-ethoxy-C-methylcarbonimidoyl)benzoate has a molecular weight of 290.15 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dichloro-3-(N-ethoxy-C-methylcarbonimidoyl)benzoate is sourced from PubChem (CID 139786259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).