methyl 4-amino-3-[(E)-2-amino-1-bromoprop-1-enyl]-5-methoxybenzoate

C12H15BrN2O3 — CID 156895990

IUPACmethyl 4-amino-3-[(E)-2-amino-1-bromoprop-1-enyl]-5-methoxybenzoate
SMILESCOC(=O)c1cc(OC)c(N)c(/C(Br)=C(/C)N)c1
InChIInChI=1S/C12H15BrN2O3/c1-6(14)10(13)8-4-7(12(16)18-3)5-9(17-2)11(8)15/h4-5H,14-15H2,1-3H3/b10-6+
InChIKeyCCPNZNKWWRGRTH-UXBLZVDNSA-N
MW315.17 g/mol
LogP2.11
Rot. Bonds3

About methyl 4-amino-3-[(E)-2-amino-1-bromoprop-1-enyl]-5-methoxybenzoate

methyl 4-amino-3-[(E)-2-amino-1-bromoprop-1-enyl]-5-methoxybenzoate (PubChem CID 156895990) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is methyl 4-amino-3-[(E)-2-amino-1-bromoprop-1-enyl]-5-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-[(E)-2-amino-1-bromoprop-1-enyl]-5-methoxybenzoate
PubChem CID156895990
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Namemethyl 4-amino-3-[(E)-2-amino-1-bromoprop-1-enyl]-5-methoxybenzoate
SMILESCOC(=O)c1cc(OC)c(N)c(/C(Br)=C(/C)N)c1
InChIInChI=1S/C12H15BrN2O3/c1-6(14)10(13)8-4-7(12(16)18-3)5-9(17-2)11(8)15/h4-5H,14-15H2,1-3H3/b10-6+
InChIKeyCCPNZNKWWRGRTH-UXBLZVDNSA-N
XLogP2.11
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-[(E)-2-amino-1-bromoprop-1-enyl]-5-methoxybenzoate?
The IUPAC name of methyl 4-amino-3-[(E)-2-amino-1-bromoprop-1-enyl]-5-methoxybenzoate (CID 156895990) is methyl 4-amino-3-[(E)-2-amino-1-bromoprop-1-enyl]-5-methoxybenzoate.
What is the SMILES notation for methyl 4-amino-3-[(E)-2-amino-1-bromoprop-1-enyl]-5-methoxybenzoate?
The canonical SMILES for methyl 4-amino-3-[(E)-2-amino-1-bromoprop-1-enyl]-5-methoxybenzoate is COC(=O)c1cc(OC)c(N)c(/C(Br)=C(/C)N)c1.
What is the InChIKey of methyl 4-amino-3-[(E)-2-amino-1-bromoprop-1-enyl]-5-methoxybenzoate?
The InChIKey is CCPNZNKWWRGRTH-UXBLZVDNSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c1-6(14)10(13)8-4-7(12(16)18-3)5-9(17-2)11(8)15/h4-5H,14-15H2,1-3H3/b10-6+.
What are the key properties of methyl 4-amino-3-[(E)-2-amino-1-bromoprop-1-enyl]-5-methoxybenzoate?
methyl 4-amino-3-[(E)-2-amino-1-bromoprop-1-enyl]-5-methoxybenzoate has a molecular weight of 315.17 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-[(E)-2-amino-1-bromoprop-1-enyl]-5-methoxybenzoate is sourced from PubChem (CID 156895990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).