methyl 2-bromo-3-(diethoxymethylideneamino)benzoate

C13H16BrNO4 — CID 46868280

IUPACmethyl 2-bromo-3-(diethoxymethylideneamino)benzoate
SMILESCCOC(=Nc1cccc(C(=O)OC)c1Br)OCC
InChIInChI=1S/C13H16BrNO4/c1-4-18-13(19-5-2)15-10-8-6-7-9(11(10)14)12(16)17-3/h6-8H,4-5H2,1-3H3
InChIKeySFACMWVDGUGHDP-UHFFFAOYSA-N
MW330.18 g/mol
LogP3.30
Rot. Bonds4

About methyl 2-bromo-3-(diethoxymethylideneamino)benzoate

methyl 2-bromo-3-(diethoxymethylideneamino)benzoate (PubChem CID 46868280) has the molecular formula C13H16BrNO4 and a molecular weight of 330.18 g/mol. Its IUPAC name is methyl 2-bromo-3-(diethoxymethylideneamino)benzoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-(diethoxymethylideneamino)benzoate
PubChem CID46868280
Molecular FormulaC13H16BrNO4
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC Namemethyl 2-bromo-3-(diethoxymethylideneamino)benzoate
SMILESCCOC(=Nc1cccc(C(=O)OC)c1Br)OCC
InChIInChI=1S/C13H16BrNO4/c1-4-18-13(19-5-2)15-10-8-6-7-9(11(10)14)12(16)17-3/h6-8H,4-5H2,1-3H3
InChIKeySFACMWVDGUGHDP-UHFFFAOYSA-N
XLogP3.30
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

dimethyl 2-bromobenzene-1,3-dicarboxylate
CID 12699360
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ethyl 2-bromo-3-methylsulfanylbenzoate
CID 91880914
methyl 2-bromo-3-ethynylbenzoate
CID 118078006
ethyl 2-bromo-3-(trifluoromethyl)benzoate
CID 46311280
methyl 3-(ethoxycarbonylamino)-2-methylbenzoate
CID 60731584
methyl 2-amino-3-propanoylbenzoate
CID 134648415
methyl 3-(2-ethoxy-2-oxoethyl)-2-methoxybenzoate
CID 164678824
methyl 2-bromo-3-(2-chloropropanoyl)benzoate
CID 134648539
methyl 2-(3-ethoxy-3-oxoprop-1-en-2-yl)benzoate
CID 101193966
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
dimethyl 2-propylbenzene-1,3-dicarboxylate
CID 131888710

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-(diethoxymethylideneamino)benzoate?
The IUPAC name of methyl 2-bromo-3-(diethoxymethylideneamino)benzoate (CID 46868280) is methyl 2-bromo-3-(diethoxymethylideneamino)benzoate.
What is the SMILES notation for methyl 2-bromo-3-(diethoxymethylideneamino)benzoate?
The canonical SMILES for methyl 2-bromo-3-(diethoxymethylideneamino)benzoate is CCOC(=Nc1cccc(C(=O)OC)c1Br)OCC.
What is the InChIKey of methyl 2-bromo-3-(diethoxymethylideneamino)benzoate?
The InChIKey is SFACMWVDGUGHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4/c1-4-18-13(19-5-2)15-10-8-6-7-9(11(10)14)12(16)17-3/h6-8H,4-5H2,1-3H3.
What are the key properties of methyl 2-bromo-3-(diethoxymethylideneamino)benzoate?
methyl 2-bromo-3-(diethoxymethylideneamino)benzoate has a molecular weight of 330.18 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-(diethoxymethylideneamino)benzoate is sourced from PubChem (CID 46868280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).