(E)-3-(5-bromothiophen-2-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile

C12H11BrN2OS — CID 18777944

IUPAC(E)-3-(5-bromothiophen-2-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(Br)s1)C(=O)N1CCCC1
InChIInChI=1S/C12H11BrN2OS/c13-11-4-3-10(17-11)7-9(8-14)12(16)15-5-1-2-6-15/h3-4,7H,1-2,5-6H2/b9-7+
InChIKeyZQSYCXQJCURAGC-VQHVLOKHSA-N
MW311.20 g/mol
LogP3.04
Rot. Bonds2

About (E)-3-(5-bromothiophen-2-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile

(E)-3-(5-bromothiophen-2-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile (PubChem CID 18777944) has the molecular formula C12H11BrN2OS and a molecular weight of 311.20 g/mol. Its IUPAC name is (E)-3-(5-bromothiophen-2-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(5-bromothiophen-2-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
PubChem CID18777944
Molecular FormulaC12H11BrN2OS
Molecular Weight311.20 g/mol
Exact Mass309.98
IUPAC Name(E)-3-(5-bromothiophen-2-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(Br)s1)C(=O)N1CCCC1
InChIInChI=1S/C12H11BrN2OS/c13-11-4-3-10(17-11)7-9(8-14)12(16)15-5-1-2-6-15/h3-4,7H,1-2,5-6H2/b9-7+
InChIKeyZQSYCXQJCURAGC-VQHVLOKHSA-N
XLogP3.04
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
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': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(5-bromothiophen-2-yl)-2-cyano-N-cyclopropylprop-2-enamide
CID 24416324
(E)-3-(4-bromothiophen-2-yl)-2-cyano-N,N-diethylprop-2-enamide
CID 16250983
(E)-2-(pyrrolidine-1-carbonyl)-3-thiophen-2-ylprop-2-enenitrile
CID 5714116
(5E)-5-[(5-bromothiophen-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 2189905
(E)-3-(5-methylthiophen-2-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 2427260
3-(5-bromothiophen-2-yl)-N-(cyanomethyl)-N-cyclopropylprop-2-enamide
CID 47082968
2-(Pyrrolidine-1-carbonyl)-3-thiophen-2-ylprop-2-enenitrile
CID 2806448
3-(5-Bromothiophen-2-yl)-1-piperidin-1-ylprop-2-en-1-one
CID 68535080
(5Z)-5-[(5-bromothiophen-2-yl)methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 90039185
(5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 90039186
(5Z)-5-[(5-bromothiophen-2-yl)methylidene]-1-ethyl-2-hydroxy-4-methylidene-6-oxopyridine-3-carbonitrile
CID 123140557
5-[(5-Bromothiophen-2-yl)methylidene]-1-ethyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 173534214

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromothiophen-2-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(5-bromothiophen-2-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile (CID 18777944) is (E)-3-(5-bromothiophen-2-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(5-bromothiophen-2-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(5-bromothiophen-2-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile is N#C/C(=C\c1ccc(Br)s1)C(=O)N1CCCC1.
What is the InChIKey of (E)-3-(5-bromothiophen-2-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
The InChIKey is ZQSYCXQJCURAGC-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H11BrN2OS/c13-11-4-3-10(17-11)7-9(8-14)12(16)15-5-1-2-6-15/h3-4,7H,1-2,5-6H2/b9-7+.
What are the key properties of (E)-3-(5-bromothiophen-2-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
(E)-3-(5-bromothiophen-2-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile has a molecular weight of 311.20 g/mol, XLogP of 3.04, 2 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)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 18777944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).