(E)-3-(3-bromo-4-methoxyphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile

C15H15BrN2O3 — CID 2256979

IUPAC(E)-3-(3-bromo-4-methoxyphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile
SMILESCOc1ccc(/C=C(\C#N)C(=O)N2CCOCC2)cc1Br
InChIInChI=1S/C15H15BrN2O3/c1-20-14-3-2-11(9-13(14)16)8-12(10-17)15(19)18-4-6-21-7-5-18/h2-3,8-9H,4-7H2,1H3/b12-8+
InChIKeyCCUYRECBPDAEJI-XYOKQWHBSA-N
MW351.20 g/mol
LogP2.22
Rot. Bonds3

About (E)-3-(3-bromo-4-methoxyphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile

(E)-3-(3-bromo-4-methoxyphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile (PubChem CID 2256979) has the molecular formula C15H15BrN2O3 and a molecular weight of 351.20 g/mol. Its IUPAC name is (E)-3-(3-bromo-4-methoxyphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3-bromo-4-methoxyphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile
PubChem CID2256979
Molecular FormulaC15H15BrN2O3
Molecular Weight351.20 g/mol
Exact Mass350.03
IUPAC Name(E)-3-(3-bromo-4-methoxyphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile
SMILESCOc1ccc(/C=C(\C#N)C(=O)N2CCOCC2)cc1Br
InChIInChI=1S/C15H15BrN2O3/c1-20-14-3-2-11(9-13(14)16)8-12(10-17)15(19)18-4-6-21-7-5-18/h2-3,8-9H,4-7H2,1H3/b12-8+
InChIKeyCCUYRECBPDAEJI-XYOKQWHBSA-N
XLogP2.22
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(2E)-3-(3-bromo-4-methoxyphenyl)-N-cyclohexyl-N-methylprop-2-enamide
CID 1189186
1-[(2-Bromo-4-methylphenoxy)acetyl]piperidine
CID 795328
2-(2-Bromo-4-methylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone
CID 868012
3-(3-Bromo-4-methoxy-phenyl)-2-cyano-N-cyclohexyl-acrylamide
CID 1124190
4-(3-Bromo-4-methoxybenzoyl)morpholine
CID 729876
3-(3-bromo-4-methoxyphenyl)-N,N-diisopropylacrylamide
CID 718487
3-(3-bromo-4-methoxyphenyl)-N,N-diisobutylacrylamide
CID 1183401
(E)-3-(3-Bromo-4-hydroxy-5-methoxyphenyl)-2-(morpholine-4-carbonyl)acrylonitrile
CID 1841880
2-(2-bromo-4-ethylphenoxy)-N-(2-cyanoethyl)-N-methylacetamide
CID 2215688
3-(4-Ethoxyphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 2806443
(E)-3-(3-bromo-4-methoxyphenyl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 8281308
(7-Bromobenzo[b]oxepin-4-yl)(morpholino)methanone
CID 20896605

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromo-4-methoxyphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(3-bromo-4-methoxyphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile (CID 2256979) is (E)-3-(3-bromo-4-methoxyphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(3-bromo-4-methoxyphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(3-bromo-4-methoxyphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile is COc1ccc(/C=C(\C#N)C(=O)N2CCOCC2)cc1Br.
What is the InChIKey of (E)-3-(3-bromo-4-methoxyphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile?
The InChIKey is CCUYRECBPDAEJI-XYOKQWHBSA-N. The full InChI is InChI=1S/C15H15BrN2O3/c1-20-14-3-2-11(9-13(14)16)8-12(10-17)15(19)18-4-6-21-7-5-18/h2-3,8-9H,4-7H2,1H3/b12-8+.
What are the key properties of (E)-3-(3-bromo-4-methoxyphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile?
(E)-3-(3-bromo-4-methoxyphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile has a molecular weight of 351.20 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromo-4-methoxyphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 2256979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).