(E)-3-(5-bromothiophen-2-yl)-N-(cyanomethyl)-N-cyclopropylprop-2-enamide

C12H11BrN2OS — CID 47082968

IUPAC(E)-3-(5-bromothiophen-2-yl)-N-(cyanomethyl)-N-cyclopropylprop-2-enamide
SMILESN#CCN(C(=O)/C=C/c1ccc(Br)s1)C1CC1
InChIInChI=1S/C12H11BrN2OS/c13-11-5-3-10(17-11)4-6-12(16)15(8-7-14)9-1-2-9/h3-6,9H,1-2,8H2/b6-4+
InChIKeyROGWZIYIWYFCED-GQCTYLIASA-N
MW311.20 g/mol
LogP3.04
Rot. Bonds4

About (E)-3-(5-bromothiophen-2-yl)-N-(cyanomethyl)-N-cyclopropylprop-2-enamide

(E)-3-(5-bromothiophen-2-yl)-N-(cyanomethyl)-N-cyclopropylprop-2-enamide (PubChem CID 47082968) has the molecular formula C12H11BrN2OS and a molecular weight of 311.20 g/mol. Its IUPAC name is (E)-3-(5-bromothiophen-2-yl)-N-(cyanomethyl)-N-cyclopropylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromothiophen-2-yl)-N-(cyanomethyl)-N-cyclopropylprop-2-enamide
PubChem CID47082968
Molecular FormulaC12H11BrN2OS
Molecular Weight311.20 g/mol
Exact Mass309.98
IUPAC Name(E)-3-(5-bromothiophen-2-yl)-N-(cyanomethyl)-N-cyclopropylprop-2-enamide
SMILESN#CCN(C(=O)/C=C/c1ccc(Br)s1)C1CC1
InChIInChI=1S/C12H11BrN2OS/c13-11-5-3-10(17-11)4-6-12(16)15(8-7-14)9-1-2-9/h3-6,9H,1-2,8H2/b6-4+
InChIKeyROGWZIYIWYFCED-GQCTYLIASA-N
XLogP3.04
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.20
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-(cyanomethyl)-N-cyclopropylprop-2-enamide?
The IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-(cyanomethyl)-N-cyclopropylprop-2-enamide (CID 47082968) is (E)-3-(5-bromothiophen-2-yl)-N-(cyanomethyl)-N-cyclopropylprop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromothiophen-2-yl)-N-(cyanomethyl)-N-cyclopropylprop-2-enamide?
The canonical SMILES for (E)-3-(5-bromothiophen-2-yl)-N-(cyanomethyl)-N-cyclopropylprop-2-enamide is N#CCN(C(=O)/C=C/c1ccc(Br)s1)C1CC1.
What is the InChIKey of (E)-3-(5-bromothiophen-2-yl)-N-(cyanomethyl)-N-cyclopropylprop-2-enamide?
The InChIKey is ROGWZIYIWYFCED-GQCTYLIASA-N. The full InChI is InChI=1S/C12H11BrN2OS/c13-11-5-3-10(17-11)4-6-12(16)15(8-7-14)9-1-2-9/h3-6,9H,1-2,8H2/b6-4+.
What are the key properties of (E)-3-(5-bromothiophen-2-yl)-N-(cyanomethyl)-N-cyclopropylprop-2-enamide?
(E)-3-(5-bromothiophen-2-yl)-N-(cyanomethyl)-N-cyclopropylprop-2-enamide has a molecular weight of 311.20 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromothiophen-2-yl)-N-(cyanomethyl)-N-cyclopropylprop-2-enamide is sourced from PubChem (CID 47082968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).