methyl 3,5-dibromo-2-(2-hydroxyethoxycarbonylamino)benzoate

C11H11Br2NO5 — CID 79345517

IUPACmethyl 3,5-dibromo-2-(2-hydroxyethoxycarbonylamino)benzoate
SMILESCOC(=O)c1cc(Br)cc(Br)c1NC(=O)OCCO
InChIInChI=1S/C11H11Br2NO5/c1-18-10(16)7-4-6(12)5-8(13)9(7)14-11(17)19-3-2-15/h4-5,15H,2-3H2,1H3,(H,14,17)
InChIKeyRVXICNNPUJNZBH-UHFFFAOYSA-N
MW397.02 g/mol
LogP2.54
Rot. Bonds4

About methyl 3,5-dibromo-2-(2-hydroxyethoxycarbonylamino)benzoate

methyl 3,5-dibromo-2-(2-hydroxyethoxycarbonylamino)benzoate (PubChem CID 79345517) has the molecular formula C11H11Br2NO5 and a molecular weight of 397.02 g/mol. Its IUPAC name is methyl 3,5-dibromo-2-(2-hydroxyethoxycarbonylamino)benzoate.

Molecular Properties

Compound Namemethyl 3,5-dibromo-2-(2-hydroxyethoxycarbonylamino)benzoate
PubChem CID79345517
Molecular FormulaC11H11Br2NO5
Molecular Weight397.02 g/mol
Exact Mass394.90
IUPAC Namemethyl 3,5-dibromo-2-(2-hydroxyethoxycarbonylamino)benzoate
SMILESCOC(=O)c1cc(Br)cc(Br)c1NC(=O)OCCO
InChIInChI=1S/C11H11Br2NO5/c1-18-10(16)7-4-6(12)5-8(13)9(7)14-11(17)19-3-2-15/h4-5,15H,2-3H2,1H3,(H,14,17)
InChIKeyRVXICNNPUJNZBH-UHFFFAOYSA-N
XLogP2.54
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.02
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[2-(2-aminoethoxy)acetyl]amino]-3,5-dibromobenzoate
CID 79473751
methyl 2-(3-aminobutanoylamino)-3,5-dibromobenzoate
CID 54863064
2-hydroxyethyl N-(4-bromo-2,6-difluorophenyl)carbamate
CID 79349431
methyl 3,5-dibromo-2-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoate
CID 81412150
methyl 3,5-dibromo-2-(hexylamino)benzoate
CID 63451536
methyl 3,5-dibromo-2-(heptan-4-ylamino)benzoate
CID 63451582
methyl 2-[(3-aminooxolane-3-carbonyl)amino]-3,5-dibromobenzoate
CID 64892746
methyl 3,5-dibromo-2-(furan-3-ylmethylamino)benzoate
CID 63450833
methyl 3,5-dibromo-2-[1-(5-bromofuran-2-yl)ethylamino]benzoate
CID 104652809
methyl 3,5-dibromo-2-(3-methylsulfanylpropylamino)benzoate
CID 63452023
ethyl 3,5-dibromo-2-(2-methylpropanoylamino)benzoate
CID 1268774
2-hydroxyethyl 3-amino-5-bromo-2-methylbenzoate
CID 107873761

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-dibromo-2-(2-hydroxyethoxycarbonylamino)benzoate?
The IUPAC name of methyl 3,5-dibromo-2-(2-hydroxyethoxycarbonylamino)benzoate (CID 79345517) is methyl 3,5-dibromo-2-(2-hydroxyethoxycarbonylamino)benzoate.
What is the SMILES notation for methyl 3,5-dibromo-2-(2-hydroxyethoxycarbonylamino)benzoate?
The canonical SMILES for methyl 3,5-dibromo-2-(2-hydroxyethoxycarbonylamino)benzoate is COC(=O)c1cc(Br)cc(Br)c1NC(=O)OCCO.
What is the InChIKey of methyl 3,5-dibromo-2-(2-hydroxyethoxycarbonylamino)benzoate?
The InChIKey is RVXICNNPUJNZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Br2NO5/c1-18-10(16)7-4-6(12)5-8(13)9(7)14-11(17)19-3-2-15/h4-5,15H,2-3H2,1H3,(H,14,17).
What are the key properties of methyl 3,5-dibromo-2-(2-hydroxyethoxycarbonylamino)benzoate?
methyl 3,5-dibromo-2-(2-hydroxyethoxycarbonylamino)benzoate has a molecular weight of 397.02 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-dibromo-2-(2-hydroxyethoxycarbonylamino)benzoate is sourced from PubChem (CID 79345517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).