(E)-2-(3-nitrophenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enenitrile

C19H17N3O2 — CID 2219190

IUPAC(E)-2-(3-nitrophenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
SMILESN#C/C(=C/c1ccc(N2CCCC2)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H17N3O2/c20-14-17(16-4-3-5-19(13-16)22(23)24)12-15-6-8-18(9-7-15)21-10-1-2-11-21/h3-9,12-13H,1-2,10-11H2/b17-12-
InChIKeyJSEQNCBIUITFKS-ATVHPVEESA-N
MW319.36 g/mol
LogP4.26
Rot. Bonds4

About (E)-2-(3-nitrophenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enenitrile

(E)-2-(3-nitrophenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enenitrile (PubChem CID 2219190) has the molecular formula C19H17N3O2 and a molecular weight of 319.36 g/mol. Its IUPAC name is (E)-2-(3-nitrophenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(3-nitrophenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
PubChem CID2219190
Molecular FormulaC19H17N3O2
Molecular Weight319.36 g/mol
Exact Mass319.13
IUPAC Name(E)-2-(3-nitrophenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
SMILESN#C/C(=C/c1ccc(N2CCCC2)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H17N3O2/c20-14-17(16-4-3-5-19(13-16)22(23)24)12-15-6-8-18(9-7-15)21-10-1-2-11-21/h3-9,12-13H,1-2,10-11H2/b17-12-
InChIKeyJSEQNCBIUITFKS-ATVHPVEESA-N
XLogP4.26
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-(4-nitrophenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
CID 977304
3-(3-fluoro-4-piperidin-1-ylphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 4693308
3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 4281610
(E)-2-phenyl-3-(4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
CID 21234790
2-(3-bromophenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile
CID 2915679
(E)-2-(3-nitrophenyl)-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enenitrile
CID 2219169
2-(3-nitrophenyl)-3-(5-piperidin-1-ylfuran-2-yl)prop-2-enenitrile
CID 974329
2-(3-nitrophenyl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile
CID 4301261
(E)-3-(4-hydroxy-3-iodophenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 124551575
2-[4-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]acetate
CID 2219171
1-(3-nitrophenyl)pyrrolidine
CID 698267
3-(4-methoxy-3-nitrophenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 3914580

Frequently Asked Questions

What is the IUPAC name of (E)-2-(3-nitrophenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(3-nitrophenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enenitrile (CID 2219190) is (E)-2-(3-nitrophenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(3-nitrophenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(3-nitrophenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enenitrile is N#C/C(=C/c1ccc(N2CCCC2)cc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (E)-2-(3-nitrophenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enenitrile?
The InChIKey is JSEQNCBIUITFKS-ATVHPVEESA-N. The full InChI is InChI=1S/C19H17N3O2/c20-14-17(16-4-3-5-19(13-16)22(23)24)12-15-6-8-18(9-7-15)21-10-1-2-11-21/h3-9,12-13H,1-2,10-11H2/b17-12-.
What are the key properties of (E)-2-(3-nitrophenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enenitrile?
(E)-2-(3-nitrophenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enenitrile has a molecular weight of 319.36 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(3-nitrophenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enenitrile is sourced from PubChem (CID 2219190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).