ethane;ethyl 3-amino-5-(2-bromocyclopenten-1-yl)benzoate

C16H22BrNO2 — CID 143033910

IUPACethane;ethyl 3-amino-5-(2-bromocyclopenten-1-yl)benzoate
SMILESCC.CCOC(=O)c1cc(N)cc(C2=C(Br)CCC2)c1
InChIInChI=1S/C14H16BrNO2.C2H6/c1-2-18-14(17)10-6-9(7-11(16)8-10)12-4-3-5-13(12)15;1-2/h6-8H,2-5,16H2,1H3;1-2H3
InChIKeyARNPXKCHQXONPX-UHFFFAOYSA-N
MW340.26 g/mol
LogP4.76
Rot. Bonds3

About ethane;ethyl 3-amino-5-(2-bromocyclopenten-1-yl)benzoate

ethane;ethyl 3-amino-5-(2-bromocyclopenten-1-yl)benzoate (PubChem CID 143033910) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is ethane;ethyl 3-amino-5-(2-bromocyclopenten-1-yl)benzoate.

Molecular Properties

Compound Nameethane;ethyl 3-amino-5-(2-bromocyclopenten-1-yl)benzoate
PubChem CID143033910
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Nameethane;ethyl 3-amino-5-(2-bromocyclopenten-1-yl)benzoate
SMILESCC.CCOC(=O)c1cc(N)cc(C2=C(Br)CCC2)c1
InChIInChI=1S/C14H16BrNO2.C2H6/c1-2-18-14(17)10-6-9(7-11(16)8-10)12-4-3-5-13(12)15;1-2/h6-8H,2-5,16H2,1H3;1-2H3
InChIKeyARNPXKCHQXONPX-UHFFFAOYSA-N
XLogP4.76
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;ethyl 6-(2-bromocyclopenten-1-yl)pyridine-2-carboxylate
CID 143033870
ethyl 3-amino-5-ethoxybenzoate
CID 58424919
ethyl 3-amino-5-tert-butylbenzoate
CID 66733097
ethyl 3-amino-5-ethylsulfanylbenzoate
CID 69357378
ethyl 4-bromo-3,5-dihydroxybenzoate
CID 57419684
ethyl 3-bromo-5-hydroxybenzoate
CID 11708561
ethyl 4-(2-diethoxyphosphoryloxycyclopenten-1-yl)benzoate
CID 46854280
ethyl 4-amino-3,5-dihydroxybenzoate
CID 130058658
dipropyl 5-aminobenzene-1,3-dicarboxylate
CID 71344952
ethyl 4-aminobenzoate
CID 2337
ethyl 4-amino-3,5-difluorobenzoate
CID 90041574
ethyl 3-bromo-4,5-dihydroxybenzoate
CID 118096682

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 3-amino-5-(2-bromocyclopenten-1-yl)benzoate?
The IUPAC name of ethane;ethyl 3-amino-5-(2-bromocyclopenten-1-yl)benzoate (CID 143033910) is ethane;ethyl 3-amino-5-(2-bromocyclopenten-1-yl)benzoate.
What is the SMILES notation for ethane;ethyl 3-amino-5-(2-bromocyclopenten-1-yl)benzoate?
The canonical SMILES for ethane;ethyl 3-amino-5-(2-bromocyclopenten-1-yl)benzoate is CC.CCOC(=O)c1cc(N)cc(C2=C(Br)CCC2)c1.
What is the InChIKey of ethane;ethyl 3-amino-5-(2-bromocyclopenten-1-yl)benzoate?
The InChIKey is ARNPXKCHQXONPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO2.C2H6/c1-2-18-14(17)10-6-9(7-11(16)8-10)12-4-3-5-13(12)15;1-2/h6-8H,2-5,16H2,1H3;1-2H3.
What are the key properties of ethane;ethyl 3-amino-5-(2-bromocyclopenten-1-yl)benzoate?
ethane;ethyl 3-amino-5-(2-bromocyclopenten-1-yl)benzoate has a molecular weight of 340.26 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 3-amino-5-(2-bromocyclopenten-1-yl)benzoate is sourced from PubChem (CID 143033910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).