(E)-3-(2-oxochromen-3-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile

C17H14N2O3 — CID 126373878

IUPAC(E)-3-(2-oxochromen-3-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
SMILESN#C/C(=C\c1cc2ccccc2oc1=O)C(=O)N1CCCC1
InChIInChI=1S/C17H14N2O3/c18-11-14(16(20)19-7-3-4-8-19)10-13-9-12-5-1-2-6-15(12)22-17(13)21/h1-2,5-6,9-10H,3-4,7-8H2/b14-10+
InChIKeyIPKIXYHSWUPXPL-GXDHUFHOSA-N
MW294.31 g/mol
LogP2.32
Rot. Bonds2

About (E)-3-(2-oxochromen-3-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile

(E)-3-(2-oxochromen-3-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile (PubChem CID 126373878) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is (E)-3-(2-oxochromen-3-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(2-oxochromen-3-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
PubChem CID126373878
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Name(E)-3-(2-oxochromen-3-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
SMILESN#C/C(=C\c1cc2ccccc2oc1=O)C(=O)N1CCCC1
InChIInChI=1S/C17H14N2O3/c18-11-14(16(20)19-7-3-4-8-19)10-13-9-12-5-1-2-6-15(12)22-17(13)21/h1-2,5-6,9-10H,3-4,7-8H2/b14-10+
InChIKeyIPKIXYHSWUPXPL-GXDHUFHOSA-N
XLogP2.32
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(2-bromophenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 2378185
3-phenyl-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 72978662
(E)-2-(azepane-1-carbonyl)-3-(2-methoxyphenyl)prop-2-enenitrile
CID 19175799
3-(azepane-1-carbonyl)chromen-2-one
CID 716526
(Z)-3-(1H-indol-3-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 2390471
3-[4-(2-oxochromene-3-carbonyl)-1,4-diazepane-1-carbonyl]chromen-2-one
CID 1224770
(E)-3-(6-methyl-2-pyridinyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 126375367
(E)-3-[7-(azetidin-1-yl)-2-oxochromen-3-yl]-2-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide
CID 130295662
(E)-3-[5-(2-chlorophenyl)furan-2-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 779486
[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 1-benzofuran-2-carboxylate
CID 19227458
3-(4-hydroxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 171130078
(E)-3-(1-benzylindol-3-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 126377432

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-oxochromen-3-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(2-oxochromen-3-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile (CID 126373878) is (E)-3-(2-oxochromen-3-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(2-oxochromen-3-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(2-oxochromen-3-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile is N#C/C(=C\c1cc2ccccc2oc1=O)C(=O)N1CCCC1.
What is the InChIKey of (E)-3-(2-oxochromen-3-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
The InChIKey is IPKIXYHSWUPXPL-GXDHUFHOSA-N. The full InChI is InChI=1S/C17H14N2O3/c18-11-14(16(20)19-7-3-4-8-19)10-13-9-12-5-1-2-6-15(12)22-17(13)21/h1-2,5-6,9-10H,3-4,7-8H2/b14-10+.
What are the key properties of (E)-3-(2-oxochromen-3-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile?
(E)-3-(2-oxochromen-3-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile has a molecular weight of 294.31 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-oxochromen-3-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 126373878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).