3-(4-amino-3-methanimidoylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile

C15H16N4O — CID 123942612

IUPAC3-(4-amino-3-methanimidoylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
SMILES[H]/N=C/c1cc(C=C(C#N)C(=O)N2CCCC2)ccc1N
InChIInChI=1S/C15H16N4O/c16-9-12-7-11(3-4-14(12)18)8-13(10-17)15(20)19-5-1-2-6-19/h3-4,7-9,16H,1-2,5-6,18H2/b13-8?,16-9+
InChIKeyDXBJVLFLHLMWLL-BRMOYESZSA-N
MW268.32 g/mol
LogP1.80
Rot. Bonds3

About 3-(4-amino-3-methanimidoylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile

3-(4-amino-3-methanimidoylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile (PubChem CID 123942612) has the molecular formula C15H16N4O and a molecular weight of 268.32 g/mol. Its IUPAC name is 3-(4-amino-3-methanimidoylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(4-amino-3-methanimidoylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
PubChem CID123942612
Molecular FormulaC15H16N4O
Molecular Weight268.32 g/mol
Exact Mass268.13
IUPAC Name3-(4-amino-3-methanimidoylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
SMILES[H]/N=C/c1cc(C=C(C#N)C(=O)N2CCCC2)ccc1N
InChIInChI=1S/C15H16N4O/c16-9-12-7-11(3-4-14(12)18)8-13(10-17)15(20)19-5-1-2-6-19/h3-4,7-9,16H,1-2,5-6,18H2/b13-8?,16-9+
InChIKeyDXBJVLFLHLMWLL-BRMOYESZSA-N
XLogP1.80
TPSA93.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3-bromo-4-hydroxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 1492704
3-(4-methylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 4666203
3-(4-hydroxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 171130078
3-phenyl-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 72978662
(E)-3-(1H-indol-6-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 71250195
(E)-3-(3-methoxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 35550966
3-(3,5-dichloro-4-hydroxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile;hydrochloride
CID 74089696
N-[4-(2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl)phenyl]acetamide
CID 3959749
2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-2-ethoxyphenoxy]acetamide
CID 126377270
ethanol;(E)-3-(4-fluorophenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 21179251
2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenoxy]acetamide
CID 126373493
2-[4-[(E)-2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl]phenoxy]acetamide
CID 6056242

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-3-methanimidoylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of 3-(4-amino-3-methanimidoylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile (CID 123942612) is 3-(4-amino-3-methanimidoylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for 3-(4-amino-3-methanimidoylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for 3-(4-amino-3-methanimidoylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile is [H]/N=C/c1cc(C=C(C#N)C(=O)N2CCCC2)ccc1N.
What is the InChIKey of 3-(4-amino-3-methanimidoylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
The InChIKey is DXBJVLFLHLMWLL-BRMOYESZSA-N. The full InChI is InChI=1S/C15H16N4O/c16-9-12-7-11(3-4-14(12)18)8-13(10-17)15(20)19-5-1-2-6-19/h3-4,7-9,16H,1-2,5-6,18H2/b13-8?,16-9+.
What are the key properties of 3-(4-amino-3-methanimidoylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
3-(4-amino-3-methanimidoylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile has a molecular weight of 268.32 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-3-methanimidoylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 123942612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).