(E)-3-(4-nitrophenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile

C14H13N3O3 — CID 2515947

IUPAC(E)-3-(4-nitrophenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)N1CCCC1
InChIInChI=1S/C14H13N3O3/c15-10-12(14(18)16-7-1-2-8-16)9-11-3-5-13(6-4-11)17(19)20/h3-6,9H,1-2,7-8H2/b12-9+
InChIKeyLXVBGHXUZUTYMR-FMIVXFBMSA-N
MW271.28 g/mol
LogP2.12
Rot. Bonds3

About (E)-3-(4-nitrophenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile

(E)-3-(4-nitrophenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile (PubChem CID 2515947) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is (E)-3-(4-nitrophenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(4-nitrophenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
PubChem CID2515947
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name(E)-3-(4-nitrophenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)N1CCCC1
InChIInChI=1S/C14H13N3O3/c15-10-12(14(18)16-7-1-2-8-16)9-11-3-5-13(6-4-11)17(19)20/h3-6,9H,1-2,7-8H2/b12-9+
InChIKeyLXVBGHXUZUTYMR-FMIVXFBMSA-N
XLogP2.12
TPSA87.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 52.12
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-nitrophenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(4-nitrophenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile (CID 2515947) is (E)-3-(4-nitrophenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(4-nitrophenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(4-nitrophenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile is N#C/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)N1CCCC1.
What is the InChIKey of (E)-3-(4-nitrophenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
The InChIKey is LXVBGHXUZUTYMR-FMIVXFBMSA-N. The full InChI is InChI=1S/C14H13N3O3/c15-10-12(14(18)16-7-1-2-8-16)9-11-3-5-13(6-4-11)17(19)20/h3-6,9H,1-2,7-8H2/b12-9+.
What are the key properties of (E)-3-(4-nitrophenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
(E)-3-(4-nitrophenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile has a molecular weight of 271.28 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-nitrophenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 2515947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).