(E)-3-(5-bromo-2-ethoxyphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile

C16H17BrN2O2 — CID 126377573

IUPAC(E)-3-(5-bromo-2-ethoxyphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
SMILESCCOc1ccc(Br)cc1/C=C(\C#N)C(=O)N1CCCC1
InChIInChI=1S/C16H17BrN2O2/c1-2-21-15-6-5-14(17)10-12(15)9-13(11-18)16(20)19-7-3-4-8-19/h5-6,9-10H,2-4,7-8H2,1H3/b13-9+
InChIKeyTWRMJJMLYWFEGP-UKTHLTGXSA-N
MW349.23 g/mol
LogP3.38
Rot. Bonds4

About (E)-3-(5-bromo-2-ethoxyphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile

(E)-3-(5-bromo-2-ethoxyphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile (PubChem CID 126377573) has the molecular formula C16H17BrN2O2 and a molecular weight of 349.23 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-ethoxyphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-ethoxyphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
PubChem CID126377573
Molecular FormulaC16H17BrN2O2
Molecular Weight349.23 g/mol
Exact Mass348.05
IUPAC Name(E)-3-(5-bromo-2-ethoxyphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
SMILESCCOc1ccc(Br)cc1/C=C(\C#N)C(=O)N1CCCC1
InChIInChI=1S/C16H17BrN2O2/c1-2-21-15-6-5-14(17)10-12(15)9-13(11-18)16(20)19-7-3-4-8-19/h5-6,9-10H,2-4,7-8H2,1H3/b13-9+
InChIKeyTWRMJJMLYWFEGP-UKTHLTGXSA-N
XLogP3.38
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 53.38
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

2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-2-ethoxyphenoxy]acetamide
CID 126377270
3-(4-ethoxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 4062293
(Z)-3-(5-bromo-2-ethoxyphenyl)-2-cyano-N-(2-iodophenyl)prop-2-enamide
CID 2372084
(Z)-3-(2-bromophenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 2378185
(E)-3-(5-bromo-2-ethoxyphenyl)-2-methylprop-2-enoic acid
CID 170872964
(Z)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
CID 124534177
propan-2-yl (E)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-cyanoprop-2-enoate
CID 9447272
ethyl (Z)-3-(5-bromo-2-phenylmethoxyphenyl)-2-cyanoprop-2-enoate
CID 19183420
(E)-2-(azepane-1-carbonyl)-3-(2-methoxyphenyl)prop-2-enenitrile
CID 19175799
N-(4-bromophenyl)-2-[4-(2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl)-2-methoxyphenoxy]acetamide
CID 4694039
3-[5-bromo-2-(2-morpholin-4-ylethoxy)phenyl]-2-cyanoprop-2-enoic acid
CID 20993283
(E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 126377643

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-ethoxyphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(5-bromo-2-ethoxyphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile (CID 126377573) is (E)-3-(5-bromo-2-ethoxyphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(5-bromo-2-ethoxyphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(5-bromo-2-ethoxyphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile is CCOc1ccc(Br)cc1/C=C(\C#N)C(=O)N1CCCC1.
What is the InChIKey of (E)-3-(5-bromo-2-ethoxyphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
The InChIKey is TWRMJJMLYWFEGP-UKTHLTGXSA-N. The full InChI is InChI=1S/C16H17BrN2O2/c1-2-21-15-6-5-14(17)10-12(15)9-13(11-18)16(20)19-7-3-4-8-19/h5-6,9-10H,2-4,7-8H2,1H3/b13-9+.
What are the key properties of (E)-3-(5-bromo-2-ethoxyphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
(E)-3-(5-bromo-2-ethoxyphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile has a molecular weight of 349.23 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-ethoxyphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 126377573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).