ethyl 3-amino-1-bromoisoquinoline-4-carboxylate

C12H11BrN2O2 — CID 14472958

IUPACethyl 3-amino-1-bromoisoquinoline-4-carboxylate
SMILESCCOC(=O)c1c(N)nc(Br)c2ccccc12
InChIInChI=1S/C12H11BrN2O2/c1-2-17-12(16)9-7-5-3-4-6-8(7)10(13)15-11(9)14/h3-6H,2H2,1H3,(H2,14,15)
InChIKeyKSJFBULYVCHJMG-UHFFFAOYSA-N
MW295.14 g/mol
LogP2.76
Rot. Bonds2

About ethyl 3-amino-1-bromoisoquinoline-4-carboxylate

ethyl 3-amino-1-bromoisoquinoline-4-carboxylate (PubChem CID 14472958) has the molecular formula C12H11BrN2O2 and a molecular weight of 295.14 g/mol. Its IUPAC name is ethyl 3-amino-1-bromoisoquinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-1-bromoisoquinoline-4-carboxylate
PubChem CID14472958
Molecular FormulaC12H11BrN2O2
Molecular Weight295.14 g/mol
Exact Mass294.00
IUPAC Nameethyl 3-amino-1-bromoisoquinoline-4-carboxylate
SMILESCCOC(=O)c1c(N)nc(Br)c2ccccc12
InChIInChI=1S/C12H11BrN2O2/c1-2-17-12(16)9-7-5-3-4-6-8(7)10(13)15-11(9)14/h3-6H,2H2,1H3,(H2,14,15)
InChIKeyKSJFBULYVCHJMG-UHFFFAOYSA-N
XLogP2.76
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.14
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

diethyl phenanthrene-9,10-dicarboxylate
CID 135029572
ethyl 2-amino-4-chloroquinoline-3-carboxylate
CID 141107450
tetraethyl octacyclo[16.16.0.02,15.05,14.06,11.019,32.022,31.023,28]tetratriaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29,31,33-heptadecaene-3,4,20,21-tetracarboxylate
CID 134962471
ethyl 4-bromo-1,3-dimethoxynaphthalene-2-carboxylate
CID 97034479
ethyl 2-amino-1H-indole-3-carboxylate
CID 1476606
ethyl 4-amino-2-(2-chlorophenyl)-6-methylpyrimidine-5-carboxylate
CID 116647802
ethyl 4-amino-6-methyl-2-(phenoxymethyl)pyrimidine-5-carboxylate
CID 116647779
diethyl 2-naphthalen-1-ylazulene-1,3-dicarboxylate
CID 10834680
ethyl 3-methyl-1-oxo-2H-isoquinoline-4-carboxylate
CID 12677994
diethyl 1-(4-bromophenyl)-4-phenylnaphthalene-2,3-dicarboxylate
CID 135018432
ethyl 4-amino-6-methyl-2-(phenylsulfanylmethyl)pyrimidine-5-carboxylate
CID 116647714
ethyl 3-amino-5-(6-bromo-2-pyridinyl)-1H-pyrazole-4-carboxylate
CID 88691666

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-1-bromoisoquinoline-4-carboxylate?
The IUPAC name of ethyl 3-amino-1-bromoisoquinoline-4-carboxylate (CID 14472958) is ethyl 3-amino-1-bromoisoquinoline-4-carboxylate.
What is the SMILES notation for ethyl 3-amino-1-bromoisoquinoline-4-carboxylate?
The canonical SMILES for ethyl 3-amino-1-bromoisoquinoline-4-carboxylate is CCOC(=O)c1c(N)nc(Br)c2ccccc12.
What is the InChIKey of ethyl 3-amino-1-bromoisoquinoline-4-carboxylate?
The InChIKey is KSJFBULYVCHJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O2/c1-2-17-12(16)9-7-5-3-4-6-8(7)10(13)15-11(9)14/h3-6H,2H2,1H3,(H2,14,15).
What are the key properties of ethyl 3-amino-1-bromoisoquinoline-4-carboxylate?
ethyl 3-amino-1-bromoisoquinoline-4-carboxylate has a molecular weight of 295.14 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-1-bromoisoquinoline-4-carboxylate is sourced from PubChem (CID 14472958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).