(E)-3-(4-methylphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile

C15H16N2O2 — CID 40556389

IUPAC(E)-3-(4-methylphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile
SMILESCc1ccc(/C=C(\C#N)C(=O)N2CCOCC2)cc1
InChIInChI=1S/C15H16N2O2/c1-12-2-4-13(5-3-12)10-14(11-16)15(18)17-6-8-19-9-7-17/h2-5,10H,6-9H2,1H3/b14-10+
InChIKeyVXULXWSIPBYPOL-GXDHUFHOSA-N
MW256.31 g/mol
LogP1.76
Rot. Bonds2

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

(E)-3-(4-methylphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile (PubChem CID 40556389) has the molecular formula C15H16N2O2 and a molecular weight of 256.31 g/mol. Its IUPAC name is (E)-3-(4-methylphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(4-methylphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile
PubChem CID40556389
Molecular FormulaC15H16N2O2
Molecular Weight256.31 g/mol
Exact Mass256.12
IUPAC Name(E)-3-(4-methylphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile
SMILESCc1ccc(/C=C(\C#N)C(=O)N2CCOCC2)cc1
InChIInChI=1S/C15H16N2O2/c1-12-2-4-13(5-3-12)10-14(11-16)15(18)17-6-8-19-9-7-17/h2-5,10H,6-9H2,1H3/b14-10+
InChIKeyVXULXWSIPBYPOL-GXDHUFHOSA-N
XLogP1.76
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.76
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

(Z)-3-[4-(4-methylphenyl)sulfanylphenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 126249576
3-(4-methylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 4666203
3-[4-(diethylamino)phenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 4244992
(E)-2-cyano-3-(4-methylphenyl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 842847
(Z)-3-(5-methyl-1-phenylpyrrol-2-yl)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 50856320
(Z)-3-(2,5-dimethylfuran-3-yl)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 955903
(Z)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 126105725
(E)-3-(furan-2-yl)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 6293394
(Z)-3-(2-methyl-4-morpholin-4-ylphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 126106779
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-phenylprop-2-enenitrile
CID 2435962
3-(4-hydroxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 171130078
[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-chloroacetate
CID 19226222

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methylphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(4-methylphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile (CID 40556389) is (E)-3-(4-methylphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(4-methylphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(4-methylphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile is Cc1ccc(/C=C(\C#N)C(=O)N2CCOCC2)cc1.
What is the InChIKey of (E)-3-(4-methylphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile?
The InChIKey is VXULXWSIPBYPOL-GXDHUFHOSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-12-2-4-13(5-3-12)10-14(11-16)15(18)17-6-8-19-9-7-17/h2-5,10H,6-9H2,1H3/b14-10+.
What are the key properties of (E)-3-(4-methylphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile?
(E)-3-(4-methylphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile has a molecular weight of 256.31 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methylphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 40556389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).