methyl 3-bromo-4-(dimethylaminomethylideneamino)benzoate

C11H13BrN2O2 — CID 177254456

IUPACmethyl 3-bromo-4-(dimethylaminomethylideneamino)benzoate
SMILESCOC(=O)c1ccc(/N=C/N(C)C)c(Br)c1
InChIInChI=1S/C11H13BrN2O2/c1-14(2)7-13-10-5-4-8(6-9(10)12)11(15)16-3/h4-7H,1-3H3/b13-7+
InChIKeyZTVVRDRIKBXKBY-NTUHNPAUSA-N
MW285.14 g/mol
LogP2.46
Rot. Bonds3

About methyl 3-bromo-4-(dimethylaminomethylideneamino)benzoate

methyl 3-bromo-4-(dimethylaminomethylideneamino)benzoate (PubChem CID 177254456) has the molecular formula C11H13BrN2O2 and a molecular weight of 285.14 g/mol. Its IUPAC name is methyl 3-bromo-4-(dimethylaminomethylideneamino)benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-(dimethylaminomethylideneamino)benzoate
PubChem CID177254456
Molecular FormulaC11H13BrN2O2
Molecular Weight285.14 g/mol
Exact Mass284.02
IUPAC Namemethyl 3-bromo-4-(dimethylaminomethylideneamino)benzoate
SMILESCOC(=O)c1ccc(/N=C/N(C)C)c(Br)c1
InChIInChI=1S/C11H13BrN2O2/c1-14(2)7-13-10-5-4-8(6-9(10)12)11(15)16-3/h4-7H,1-3H3/b13-7+
InChIKeyZTVVRDRIKBXKBY-NTUHNPAUSA-N
XLogP2.46
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 52.46
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-methoxybenzoate
CID 163274673
ethane;methyl 3-bromo-4-hydroxybenzoate
CID 143655068
methyl 5-bromo-2-[(E)-dimethylaminomethylideneamino]pyridine-3-carboxylate
CID 118225142
methyl 4-bromo-3-isocyanatobenzoate
CID 169352096
methyl 2,5-dichloro-3-(dimethylaminomethylideneamino)benzoate
CID 91733961
methyl 4-amino-3-bromobenzoate;methyl 3-bromo-4-(dimethylamino)benzoate
CID 158714477
methyl 3,4-bis(methylideneamino)benzoate
CID 123145424
methyl 4-(aminomethyl)-3-bromobenzoate
CID 53419661
methyl 4-bromo-3-(diethylaminomethyl)benzoate
CID 169410385
methyl 3-bromo-4-[[2-methoxyethyl(methyl)amino]methyl]benzoate
CID 102767151
methoxymethane;methyl 3-bromo-4-[[2-hydroxyethyl(methyl)amino]methyl]benzoate
CID 145134119
methyl 4-[(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-3-methylbenzoate
CID 3955104

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-(dimethylaminomethylideneamino)benzoate?
The IUPAC name of methyl 3-bromo-4-(dimethylaminomethylideneamino)benzoate (CID 177254456) is methyl 3-bromo-4-(dimethylaminomethylideneamino)benzoate.
What is the SMILES notation for methyl 3-bromo-4-(dimethylaminomethylideneamino)benzoate?
The canonical SMILES for methyl 3-bromo-4-(dimethylaminomethylideneamino)benzoate is COC(=O)c1ccc(/N=C/N(C)C)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-(dimethylaminomethylideneamino)benzoate?
The InChIKey is ZTVVRDRIKBXKBY-NTUHNPAUSA-N. The full InChI is InChI=1S/C11H13BrN2O2/c1-14(2)7-13-10-5-4-8(6-9(10)12)11(15)16-3/h4-7H,1-3H3/b13-7+.
What are the key properties of methyl 3-bromo-4-(dimethylaminomethylideneamino)benzoate?
methyl 3-bromo-4-(dimethylaminomethylideneamino)benzoate has a molecular weight of 285.14 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-(dimethylaminomethylideneamino)benzoate is sourced from PubChem (CID 177254456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).