(E)-N-[(E)-(5-bromofuran-2-yl)methylideneamino]-3-(furan-2-yl)prop-2-enamide

C12H9BrN2O3 — CID 171358537

IUPAC(E)-N-[(E)-(5-bromofuran-2-yl)methylideneamino]-3-(furan-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccco1)N/N=C/c1ccc(Br)o1
InChIInChI=1S/C12H9BrN2O3/c13-11-5-3-10(18-11)8-14-15-12(16)6-4-9-2-1-7-17-9/h1-8H,(H,15,16)/b6-4+,14-8+
InChIKeyRAUKKIPOQJCGOE-SITOFEAGSA-N
MW309.12 g/mol
LogP2.80
Rot. Bonds4

About (E)-N-[(E)-(5-bromofuran-2-yl)methylideneamino]-3-(furan-2-yl)prop-2-enamide

(E)-N-[(E)-(5-bromofuran-2-yl)methylideneamino]-3-(furan-2-yl)prop-2-enamide (PubChem CID 171358537) has the molecular formula C12H9BrN2O3 and a molecular weight of 309.12 g/mol. Its IUPAC name is (E)-N-[(E)-(5-bromofuran-2-yl)methylideneamino]-3-(furan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(E)-(5-bromofuran-2-yl)methylideneamino]-3-(furan-2-yl)prop-2-enamide
PubChem CID171358537
Molecular FormulaC12H9BrN2O3
Molecular Weight309.12 g/mol
Exact Mass307.98
IUPAC Name(E)-N-[(E)-(5-bromofuran-2-yl)methylideneamino]-3-(furan-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccco1)N/N=C/c1ccc(Br)o1
InChIInChI=1S/C12H9BrN2O3/c13-11-5-3-10(18-11)8-14-15-12(16)6-4-9-2-1-7-17-9/h1-8H,(H,15,16)/b6-4+,14-8+
InChIKeyRAUKKIPOQJCGOE-SITOFEAGSA-N
XLogP2.80
TPSA67.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.12
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(E)-(5-bromofuran-2-yl)methylideneamino]-3-(furan-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(E)-(5-bromofuran-2-yl)methylideneamino]-3-(furan-2-yl)prop-2-enamide (CID 171358537) is (E)-N-[(E)-(5-bromofuran-2-yl)methylideneamino]-3-(furan-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(E)-(5-bromofuran-2-yl)methylideneamino]-3-(furan-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(E)-(5-bromofuran-2-yl)methylideneamino]-3-(furan-2-yl)prop-2-enamide is O=C(/C=C/c1ccco1)N/N=C/c1ccc(Br)o1.
What is the InChIKey of (E)-N-[(E)-(5-bromofuran-2-yl)methylideneamino]-3-(furan-2-yl)prop-2-enamide?
The InChIKey is RAUKKIPOQJCGOE-SITOFEAGSA-N. The full InChI is InChI=1S/C12H9BrN2O3/c13-11-5-3-10(18-11)8-14-15-12(16)6-4-9-2-1-7-17-9/h1-8H,(H,15,16)/b6-4+,14-8+.
What are the key properties of (E)-N-[(E)-(5-bromofuran-2-yl)methylideneamino]-3-(furan-2-yl)prop-2-enamide?
(E)-N-[(E)-(5-bromofuran-2-yl)methylideneamino]-3-(furan-2-yl)prop-2-enamide has a molecular weight of 309.12 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(E)-(5-bromofuran-2-yl)methylideneamino]-3-(furan-2-yl)prop-2-enamide is sourced from PubChem (CID 171358537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).