(E)-2-[(5-bromofuran-2-carbonyl)amino]-3-(furan-2-yl)prop-2-enoic acid

C12H8BrNO5 — CID 799961

IUPAC(E)-2-[(5-bromofuran-2-carbonyl)amino]-3-(furan-2-yl)prop-2-enoic acid
SMILESO=C(O)/C(=C\c1ccco1)NC(=O)c1ccc(Br)o1
InChIInChI=1S/C12H8BrNO5/c13-10-4-3-9(19-10)11(15)14-8(12(16)17)6-7-2-1-5-18-7/h1-6H,(H,14,15)(H,16,17)/b8-6+
InChIKeyXXJXUVGHIHLULG-SOFGYWHQSA-N
MW326.10 g/mol
LogP2.49
Rot. Bonds4

About (E)-2-[(5-bromofuran-2-carbonyl)amino]-3-(furan-2-yl)prop-2-enoic acid

(E)-2-[(5-bromofuran-2-carbonyl)amino]-3-(furan-2-yl)prop-2-enoic acid (PubChem CID 799961) has the molecular formula C12H8BrNO5 and a molecular weight of 326.10 g/mol. Its IUPAC name is (E)-2-[(5-bromofuran-2-carbonyl)amino]-3-(furan-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-[(5-bromofuran-2-carbonyl)amino]-3-(furan-2-yl)prop-2-enoic acid
PubChem CID799961
Molecular FormulaC12H8BrNO5
Molecular Weight326.10 g/mol
Exact Mass324.96
IUPAC Name(E)-2-[(5-bromofuran-2-carbonyl)amino]-3-(furan-2-yl)prop-2-enoic acid
SMILESO=C(O)/C(=C\c1ccco1)NC(=O)c1ccc(Br)o1
InChIInChI=1S/C12H8BrNO5/c13-10-4-3-9(19-10)11(15)14-8(12(16)17)6-7-2-1-5-18-7/h1-6H,(H,14,15)(H,16,17)/b8-6+
InChIKeyXXJXUVGHIHLULG-SOFGYWHQSA-N
XLogP2.49
TPSA92.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.10
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-2-[(5-bromofuran-2-carbonyl)amino]-3-(furan-2-yl)prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(5-bromofuran-2-carbonyl)amino]-3-(furan-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-2-[(5-bromofuran-2-carbonyl)amino]-3-(furan-2-yl)prop-2-enoic acid (CID 799961) is (E)-2-[(5-bromofuran-2-carbonyl)amino]-3-(furan-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-[(5-bromofuran-2-carbonyl)amino]-3-(furan-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-2-[(5-bromofuran-2-carbonyl)amino]-3-(furan-2-yl)prop-2-enoic acid is O=C(O)/C(=C\c1ccco1)NC(=O)c1ccc(Br)o1.
What is the InChIKey of (E)-2-[(5-bromofuran-2-carbonyl)amino]-3-(furan-2-yl)prop-2-enoic acid?
The InChIKey is XXJXUVGHIHLULG-SOFGYWHQSA-N. The full InChI is InChI=1S/C12H8BrNO5/c13-10-4-3-9(19-10)11(15)14-8(12(16)17)6-7-2-1-5-18-7/h1-6H,(H,14,15)(H,16,17)/b8-6+.
What are the key properties of (E)-2-[(5-bromofuran-2-carbonyl)amino]-3-(furan-2-yl)prop-2-enoic acid?
(E)-2-[(5-bromofuran-2-carbonyl)amino]-3-(furan-2-yl)prop-2-enoic acid has a molecular weight of 326.10 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(5-bromofuran-2-carbonyl)amino]-3-(furan-2-yl)prop-2-enoic acid is sourced from PubChem (CID 799961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).