methyl 5-bromo-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoate

C15H12BrNO4 — CID 8001465

IUPACmethyl 5-bromo-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1cc(Br)ccc1NC(=O)/C=C/c1ccco1
InChIInChI=1S/C15H12BrNO4/c1-20-15(19)12-9-10(16)4-6-13(12)17-14(18)7-5-11-3-2-8-21-11/h2-9H,1H3,(H,17,18)/b7-5+
InChIKeyXRBQWUBNQZDGFY-FNORWQNLSA-N
MW350.17 g/mol
LogP3.48
Rot. Bonds4

About methyl 5-bromo-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoate

methyl 5-bromo-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoate (PubChem CID 8001465) has the molecular formula C15H12BrNO4 and a molecular weight of 350.17 g/mol. Its IUPAC name is methyl 5-bromo-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 5-bromo-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoate
PubChem CID8001465
Molecular FormulaC15H12BrNO4
Molecular Weight350.17 g/mol
Exact Mass348.99
IUPAC Namemethyl 5-bromo-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1cc(Br)ccc1NC(=O)/C=C/c1ccco1
InChIInChI=1S/C15H12BrNO4/c1-20-15(19)12-9-10(16)4-6-13(12)17-14(18)7-5-11-3-2-8-21-11/h2-9H,1H3,(H,17,18)/b7-5+
InChIKeyXRBQWUBNQZDGFY-FNORWQNLSA-N
XLogP3.48
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.17
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoate?
The IUPAC name of methyl 5-bromo-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoate (CID 8001465) is methyl 5-bromo-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for methyl 5-bromo-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for methyl 5-bromo-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoate is COC(=O)c1cc(Br)ccc1NC(=O)/C=C/c1ccco1.
What is the InChIKey of methyl 5-bromo-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoate?
The InChIKey is XRBQWUBNQZDGFY-FNORWQNLSA-N. The full InChI is InChI=1S/C15H12BrNO4/c1-20-15(19)12-9-10(16)4-6-13(12)17-14(18)7-5-11-3-2-8-21-11/h2-9H,1H3,(H,17,18)/b7-5+.
What are the key properties of methyl 5-bromo-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoate?
methyl 5-bromo-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoate has a molecular weight of 350.17 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 8001465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).