(E)-3-(5-bromo-1-benzofuran-2-yl)-N-prop-2-enylprop-2-enamide

C14H12BrNO2 — CID 51370786

IUPAC(E)-3-(5-bromo-1-benzofuran-2-yl)-N-prop-2-enylprop-2-enamide
SMILESC=CCNC(=O)/C=C/c1cc2cc(Br)ccc2o1
InChIInChI=1S/C14H12BrNO2/c1-2-7-16-14(17)6-4-12-9-10-8-11(15)3-5-13(10)18-12/h2-6,8-9H,1,7H2,(H,16,17)/b6-4+
InChIKeyZAAHINVTCBDFJT-GQCTYLIASA-N
MW306.16 g/mol
LogP3.51
Rot. Bonds4

About (E)-3-(5-bromo-1-benzofuran-2-yl)-N-prop-2-enylprop-2-enamide

(E)-3-(5-bromo-1-benzofuran-2-yl)-N-prop-2-enylprop-2-enamide (PubChem CID 51370786) has the molecular formula C14H12BrNO2 and a molecular weight of 306.16 g/mol. Its IUPAC name is (E)-3-(5-bromo-1-benzofuran-2-yl)-N-prop-2-enylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromo-1-benzofuran-2-yl)-N-prop-2-enylprop-2-enamide
PubChem CID51370786
Molecular FormulaC14H12BrNO2
Molecular Weight306.16 g/mol
Exact Mass305.01
IUPAC Name(E)-3-(5-bromo-1-benzofuran-2-yl)-N-prop-2-enylprop-2-enamide
SMILESC=CCNC(=O)/C=C/c1cc2cc(Br)ccc2o1
InChIInChI=1S/C14H12BrNO2/c1-2-7-16-14(17)6-4-12-9-10-8-11(15)3-5-13(10)18-12/h2-6,8-9H,1,7H2,(H,16,17)/b6-4+
InChIKeyZAAHINVTCBDFJT-GQCTYLIASA-N
XLogP3.51
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.16
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(5-bromo-1-benzofuran-2-yl)-N-[(2-methoxyphenyl)methyl]prop-2-enamide
CID 51370775
5-bromo-2-[2-(5-bromo-1-benzofuran-2-yl)ethenyl]-1-benzofuran
CID 70167024
(E)-3-(5-bromo-1-benzofuran-2-yl)-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 51370941
(E)-3-(5-bromo-1-benzofuran-2-yl)-N-(2-oxochromen-7-yl)prop-2-enamide
CID 51370939
(E)-3-(5-methoxy-1-benzofuran-2-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 51370920
[2-oxo-3-(prop-2-enylcarbamoyl)chromen-7-yl] 6-bromo-2-oxochromene-3-carboxylate
CID 19186673
(E)-3-(5-bromothiophen-2-yl)-N-prop-2-enylprop-2-enamide
CID 9442219
(4-bromophenyl) (E)-4-oxo-4-(prop-2-enylamino)but-2-enoate
CID 91715826
(E)-3-(4-fluorophenyl)-N-prop-2-enylprop-2-enamide
CID 6143200
(E)-3-naphthalen-1-yl-N-prop-2-enylprop-2-enamide
CID 6233082
3-(3,4-dichlorophenyl)-N-prop-2-enylprop-2-enamide
CID 2933752
(E)-N-(4-acetamidophenyl)-3-(1-benzofuran-2-yl)prop-2-enamide
CID 35049946

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-1-benzofuran-2-yl)-N-prop-2-enylprop-2-enamide?
The IUPAC name of (E)-3-(5-bromo-1-benzofuran-2-yl)-N-prop-2-enylprop-2-enamide (CID 51370786) is (E)-3-(5-bromo-1-benzofuran-2-yl)-N-prop-2-enylprop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromo-1-benzofuran-2-yl)-N-prop-2-enylprop-2-enamide?
The canonical SMILES for (E)-3-(5-bromo-1-benzofuran-2-yl)-N-prop-2-enylprop-2-enamide is C=CCNC(=O)/C=C/c1cc2cc(Br)ccc2o1.
What is the InChIKey of (E)-3-(5-bromo-1-benzofuran-2-yl)-N-prop-2-enylprop-2-enamide?
The InChIKey is ZAAHINVTCBDFJT-GQCTYLIASA-N. The full InChI is InChI=1S/C14H12BrNO2/c1-2-7-16-14(17)6-4-12-9-10-8-11(15)3-5-13(10)18-12/h2-6,8-9H,1,7H2,(H,16,17)/b6-4+.
What are the key properties of (E)-3-(5-bromo-1-benzofuran-2-yl)-N-prop-2-enylprop-2-enamide?
(E)-3-(5-bromo-1-benzofuran-2-yl)-N-prop-2-enylprop-2-enamide has a molecular weight of 306.16 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-1-benzofuran-2-yl)-N-prop-2-enylprop-2-enamide is sourced from PubChem (CID 51370786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).