cyclopropylmethoxymethyl 3-amino-2-bromobenzoate

C12H14BrNO3 — CID 106930497

IUPACcyclopropylmethoxymethyl 3-amino-2-bromobenzoate
SMILESNc1cccc(C(=O)OCOCC2CC2)c1Br
InChIInChI=1S/C12H14BrNO3/c13-11-9(2-1-3-10(11)14)12(15)17-7-16-6-8-4-5-8/h1-3,8H,4-7,14H2
InChIKeyOMBPQMNTJIIQHZ-UHFFFAOYSA-N
MW300.15 g/mol
LogP2.57
Rot. Bonds5

About cyclopropylmethoxymethyl 3-amino-2-bromobenzoate

cyclopropylmethoxymethyl 3-amino-2-bromobenzoate (PubChem CID 106930497) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is cyclopropylmethoxymethyl 3-amino-2-bromobenzoate.

Molecular Properties

Compound Namecyclopropylmethoxymethyl 3-amino-2-bromobenzoate
PubChem CID106930497
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Namecyclopropylmethoxymethyl 3-amino-2-bromobenzoate
SMILESNc1cccc(C(=O)OCOCC2CC2)c1Br
InChIInChI=1S/C12H14BrNO3/c13-11-9(2-1-3-10(11)14)12(15)17-7-16-6-8-4-5-8/h1-3,8H,4-7,14H2
InChIKeyOMBPQMNTJIIQHZ-UHFFFAOYSA-N
XLogP2.57
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-bromo-2-(cyclopropylmethoxymethoxy)benzoic acid
CID 106929648
cyclopropylmethoxymethyl 3-(2-aminophenoxy)propanoate
CID 106930461
cyclopropylmethyl 2-amino-5-iodobenzoate
CID 63111531
[3-(methylamino)-3-oxopropyl] 3-amino-2-bromobenzoate
CID 113367175
(4-bromothiophen-2-yl)methyl 3-amino-2-bromobenzoate
CID 113367174
cyclopropylmethoxymethyl 1-(3-aminophenyl)pyrazole-3-carboxylate
CID 106930469
3-amino-2-[3-(cyclopropylmethoxy)propylamino]benzamide
CID 114098632
cyclopropylmethyl 2-amino-5-hydroxybenzoate
CID 61405748
[4-[(2-methylbenzoyl)oxymethyl]cyclohexyl]methyl 2-methylbenzoate
CID 18407926
cyclopropylmethyl 2-amino-6-methylbenzoate
CID 61310985
ethyl 3-amino-2-[cyclopropylmethyl(ethyl)amino]benzoate
CID 112579017
[4-(phenoxymethoxymethyl)cyclohexyl]methyl benzoate
CID 20596857

Frequently Asked Questions

What is the IUPAC name of cyclopropylmethoxymethyl 3-amino-2-bromobenzoate?
The IUPAC name of cyclopropylmethoxymethyl 3-amino-2-bromobenzoate (CID 106930497) is cyclopropylmethoxymethyl 3-amino-2-bromobenzoate.
What is the SMILES notation for cyclopropylmethoxymethyl 3-amino-2-bromobenzoate?
The canonical SMILES for cyclopropylmethoxymethyl 3-amino-2-bromobenzoate is Nc1cccc(C(=O)OCOCC2CC2)c1Br.
What is the InChIKey of cyclopropylmethoxymethyl 3-amino-2-bromobenzoate?
The InChIKey is OMBPQMNTJIIQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c13-11-9(2-1-3-10(11)14)12(15)17-7-16-6-8-4-5-8/h1-3,8H,4-7,14H2.
What are the key properties of cyclopropylmethoxymethyl 3-amino-2-bromobenzoate?
cyclopropylmethoxymethyl 3-amino-2-bromobenzoate has a molecular weight of 300.15 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethoxymethyl 3-amino-2-bromobenzoate is sourced from PubChem (CID 106930497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).