2-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]pyrrolidin-3-yl]oxypyridine-4-carbonitrile

C19H16N4O4 — CID 117054471

IUPAC2-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]pyrrolidin-3-yl]oxypyridine-4-carbonitrile
SMILESN#Cc1ccnc(OC2CCN(C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)C2)c1
InChIInChI=1S/C19H16N4O4/c20-12-15-7-9-21-18(11-15)27-17-8-10-22(13-17)19(24)6-3-14-1-4-16(5-2-14)23(25)26/h1-7,9,11,17H,8,10,13H2/b6-3+
InChIKeyGMYOQQJQNNHUSS-ZZXKWVIFSA-N
MW364.36 g/mol
LogP2.55
Rot. Bonds5

About 2-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]pyrrolidin-3-yl]oxypyridine-4-carbonitrile

2-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]pyrrolidin-3-yl]oxypyridine-4-carbonitrile (PubChem CID 117054471) has the molecular formula C19H16N4O4 and a molecular weight of 364.36 g/mol. Its IUPAC name is 2-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]pyrrolidin-3-yl]oxypyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]pyrrolidin-3-yl]oxypyridine-4-carbonitrile
PubChem CID117054471
Molecular FormulaC19H16N4O4
Molecular Weight364.36 g/mol
Exact Mass364.12
IUPAC Name2-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]pyrrolidin-3-yl]oxypyridine-4-carbonitrile
SMILESN#Cc1ccnc(OC2CCN(C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)C2)c1
InChIInChI=1S/C19H16N4O4/c20-12-15-7-9-21-18(11-15)27-17-8-10-22(13-17)19(24)6-3-14-1-4-16(5-2-14)23(25)26/h1-7,9,11,17H,8,10,13H2/b6-3+
InChIKeyGMYOQQJQNNHUSS-ZZXKWVIFSA-N
XLogP2.55
TPSA109.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

(E)-1-[3-(3-methoxypyrazin-2-yl)oxypiperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 117054797
(E)-1-[3-[6-(dimethylamino)pyridazin-3-yl]oxypiperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 117054765
(E)-1-(3-hydroxy-4-methylpiperidin-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 103900422
(E)-3-phenyl-1-(3-pyrazin-2-yloxypyrrolidin-1-yl)prop-2-en-1-one
CID 90636129
2-[1-(4-chloro-3-nitrobenzoyl)azetidin-3-yl]oxypyridine-4-carbonitrile
CID 122252326
2-[1-(4-methyl-3-nitrobenzoyl)azetidin-3-yl]oxypyridine-4-carbonitrile
CID 122252323
1-(3-hydroxypiperidin-1-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 74873981
2-[(3S)-1-benzoylpiperidin-3-yl]oxypyridine-4-carbonitrile
CID 122516236
(E)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 115746369
1-[3-(methylamino)piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 76946195
1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 45426903
2-[1-(2,2-dimethylpropanoyl)azetidin-3-yl]oxypyridine-4-carbonitrile
CID 122252256

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]pyrrolidin-3-yl]oxypyridine-4-carbonitrile?
The IUPAC name of 2-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]pyrrolidin-3-yl]oxypyridine-4-carbonitrile (CID 117054471) is 2-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]pyrrolidin-3-yl]oxypyridine-4-carbonitrile.
What is the SMILES notation for 2-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]pyrrolidin-3-yl]oxypyridine-4-carbonitrile?
The canonical SMILES for 2-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]pyrrolidin-3-yl]oxypyridine-4-carbonitrile is N#Cc1ccnc(OC2CCN(C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)C2)c1.
What is the InChIKey of 2-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]pyrrolidin-3-yl]oxypyridine-4-carbonitrile?
The InChIKey is GMYOQQJQNNHUSS-ZZXKWVIFSA-N. The full InChI is InChI=1S/C19H16N4O4/c20-12-15-7-9-21-18(11-15)27-17-8-10-22(13-17)19(24)6-3-14-1-4-16(5-2-14)23(25)26/h1-7,9,11,17H,8,10,13H2/b6-3+.
What are the key properties of 2-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]pyrrolidin-3-yl]oxypyridine-4-carbonitrile?
2-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]pyrrolidin-3-yl]oxypyridine-4-carbonitrile has a molecular weight of 364.36 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]pyrrolidin-3-yl]oxypyridine-4-carbonitrile is sourced from PubChem (CID 117054471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).