methyl 2,5-dichloro-3-(dimethylaminomethylideneamino)benzoate

C11H12Cl2N2O2 — CID 91733961

IUPACmethyl 2,5-dichloro-3-(dimethylaminomethylideneamino)benzoate
SMILESCOC(=O)c1cc(Cl)cc(/N=C/N(C)C)c1Cl
InChIInChI=1S/C11H12Cl2N2O2/c1-15(2)6-14-9-5-7(12)4-8(10(9)13)11(16)17-3/h4-6H,1-3H3/b14-6+
InChIKeyHYZFQWSMJIFMQX-MKMNVTDBSA-N
MW275.14 g/mol
LogP3.00
Rot. Bonds3

About methyl 2,5-dichloro-3-(dimethylaminomethylideneamino)benzoate

methyl 2,5-dichloro-3-(dimethylaminomethylideneamino)benzoate (PubChem CID 91733961) has the molecular formula C11H12Cl2N2O2 and a molecular weight of 275.14 g/mol. Its IUPAC name is methyl 2,5-dichloro-3-(dimethylaminomethylideneamino)benzoate.

Molecular Properties

Compound Namemethyl 2,5-dichloro-3-(dimethylaminomethylideneamino)benzoate
PubChem CID91733961
Molecular FormulaC11H12Cl2N2O2
Molecular Weight275.14 g/mol
Exact Mass274.03
IUPAC Namemethyl 2,5-dichloro-3-(dimethylaminomethylideneamino)benzoate
SMILESCOC(=O)c1cc(Cl)cc(/N=C/N(C)C)c1Cl
InChIInChI=1S/C11H12Cl2N2O2/c1-15(2)6-14-9-5-7(12)4-8(10(9)13)11(16)17-3/h4-6H,1-3H3/b14-6+
InChIKeyHYZFQWSMJIFMQX-MKMNVTDBSA-N
XLogP3.00
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.14
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(dimethylaminomethylideneamino)-4,5-dimethoxybenzoate
CID 163275550
methyl 5-chloro-2-methyl-3-nitrosobenzoate
CID 123722314
methyl 2-(dimethylaminomethylideneamino)-4-methoxybenzoate
CID 163274673
methyl 3-bromo-2,5-dichlorobenzoate
CID 57362641
methyl 5-bromo-2-[(E)-dimethylaminomethylideneamino]pyridine-3-carboxylate
CID 118225142
methyl 3-bromo-4-(dimethylaminomethylideneamino)benzoate
CID 177254456
methyl 3,5-dichloro-2-(2,4-dichloro-6-methoxycarbonylphenyl)benzoate
CID 2818076
4-chloro-2-methoxycarbonylbenzoic acid
CID 58541939
methyl 4-chloro-2-[(2-ethoxy-2-oxoethylidene)amino]benzoate
CID 22446694
methyl 2,5-dichloro-3-chlorosulfonylbenzoate
CID 43436756
methyl 4-(4-chlorophenyl)-1-[(Z)-dimethylaminomethylideneamino]pyrrole-2-carboxylate
CID 67390294
methyl 2,7,9,9-tetrachlorofluorene-4-carboxylate
CID 629949

Frequently Asked Questions

What is the IUPAC name of methyl 2,5-dichloro-3-(dimethylaminomethylideneamino)benzoate?
The IUPAC name of methyl 2,5-dichloro-3-(dimethylaminomethylideneamino)benzoate (CID 91733961) is methyl 2,5-dichloro-3-(dimethylaminomethylideneamino)benzoate.
What is the SMILES notation for methyl 2,5-dichloro-3-(dimethylaminomethylideneamino)benzoate?
The canonical SMILES for methyl 2,5-dichloro-3-(dimethylaminomethylideneamino)benzoate is COC(=O)c1cc(Cl)cc(/N=C/N(C)C)c1Cl.
What is the InChIKey of methyl 2,5-dichloro-3-(dimethylaminomethylideneamino)benzoate?
The InChIKey is HYZFQWSMJIFMQX-MKMNVTDBSA-N. The full InChI is InChI=1S/C11H12Cl2N2O2/c1-15(2)6-14-9-5-7(12)4-8(10(9)13)11(16)17-3/h4-6H,1-3H3/b14-6+.
What are the key properties of methyl 2,5-dichloro-3-(dimethylaminomethylideneamino)benzoate?
methyl 2,5-dichloro-3-(dimethylaminomethylideneamino)benzoate has a molecular weight of 275.14 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-dichloro-3-(dimethylaminomethylideneamino)benzoate is sourced from PubChem (CID 91733961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).