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

C20H19N3O3 — CID 4281610

IUPAC3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
SMILESCOc1cc(N2CCCC2)ccc1C=C(C#N)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H19N3O3/c1-26-20-13-18(22-9-2-3-10-22)8-7-16(20)11-17(14-21)15-5-4-6-19(12-15)23(24)25/h4-8,11-13H,2-3,9-10H2,1H3
InChIKeyQQYMYWOUNSWMJC-UHFFFAOYSA-N
MW349.39 g/mol
LogP4.27
Rot. Bonds5

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

3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-2-(3-nitrophenyl)prop-2-enenitrile (PubChem CID 4281610) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is 3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-2-(3-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
PubChem CID4281610
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
SMILESCOc1cc(N2CCCC2)ccc1C=C(C#N)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H19N3O3/c1-26-20-13-18(22-9-2-3-10-22)8-7-16(20)11-17(14-21)15-5-4-6-19(12-15)23(24)25/h4-8,11-13H,2-3,9-10H2,1H3
InChIKeyQQYMYWOUNSWMJC-UHFFFAOYSA-N
XLogP4.27
TPSA79.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-2-phenylprop-2-enenitrile
CID 3156653
(E)-2-(3-nitrophenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
CID 2219190
4-[(E)-1-cyano-2-(2-methoxy-4-piperidin-1-ylphenyl)ethenyl]benzoate
CID 7366481
(E)-2-(3-nitrophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile
CID 124548559
3-(6-methoxy-1,3-benzodioxol-5-yl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 4223577
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 124549587
(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
3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 3589626
3-(4-methoxy-3-nitrophenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 3914580
3-(4-methoxy-3-methylphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 4273200
3-(3-fluoro-4-piperidin-1-ylphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 4693308

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-2-(3-nitrophenyl)prop-2-enenitrile?
The IUPAC name of 3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-2-(3-nitrophenyl)prop-2-enenitrile (CID 4281610) is 3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-2-(3-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for 3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-2-(3-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for 3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-2-(3-nitrophenyl)prop-2-enenitrile is COc1cc(N2CCCC2)ccc1C=C(C#N)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-2-(3-nitrophenyl)prop-2-enenitrile?
The InChIKey is QQYMYWOUNSWMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-26-20-13-18(22-9-2-3-10-22)8-7-16(20)11-17(14-21)15-5-4-6-19(12-15)23(24)25/h4-8,11-13H,2-3,9-10H2,1H3.
What are the key properties of 3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-2-(3-nitrophenyl)prop-2-enenitrile?
3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-2-(3-nitrophenyl)prop-2-enenitrile has a molecular weight of 349.39 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-2-(3-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 4281610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).