(1S)-1-[(1S)-1-cyano-3-(furan-2-yl)-3-oxopropyl]-2-oxocyclopentane-1-carbonitrile

C14H12N2O3 — CID 155935819

IUPAC(1S)-1-[(1S)-1-cyano-3-(furan-2-yl)-3-oxopropyl]-2-oxocyclopentane-1-carbonitrile
SMILESN#C[C@@H](CC(=O)c1ccco1)[C@]1(C#N)CCCC1=O
InChIInChI=1S/C14H12N2O3/c15-8-10(7-11(17)12-3-2-6-19-12)14(9-16)5-1-4-13(14)18/h2-3,6,10H,1,4-5,7H2/t10-,14-/m1/s1
InChIKeyXRVFQSJZBKIOJS-QMTHXVAHSA-N
MW256.26 g/mol
LogP2.26
Rot. Bonds4

About (1S)-1-[(1S)-1-cyano-3-(furan-2-yl)-3-oxopropyl]-2-oxocyclopentane-1-carbonitrile

(1S)-1-[(1S)-1-cyano-3-(furan-2-yl)-3-oxopropyl]-2-oxocyclopentane-1-carbonitrile (PubChem CID 155935819) has the molecular formula C14H12N2O3 and a molecular weight of 256.26 g/mol. Its IUPAC name is (1S)-1-[(1S)-1-cyano-3-(furan-2-yl)-3-oxopropyl]-2-oxocyclopentane-1-carbonitrile.

Molecular Properties

Compound Name(1S)-1-[(1S)-1-cyano-3-(furan-2-yl)-3-oxopropyl]-2-oxocyclopentane-1-carbonitrile
PubChem CID155935819
Molecular FormulaC14H12N2O3
Molecular Weight256.26 g/mol
Exact Mass256.08
IUPAC Name(1S)-1-[(1S)-1-cyano-3-(furan-2-yl)-3-oxopropyl]-2-oxocyclopentane-1-carbonitrile
SMILESN#C[C@@H](CC(=O)c1ccco1)[C@]1(C#N)CCCC1=O
InChIInChI=1S/C14H12N2O3/c15-8-10(7-11(17)12-3-2-6-19-12)14(9-16)5-1-4-13(14)18/h2-3,6,10H,1,4-5,7H2/t10-,14-/m1/s1
InChIKeyXRVFQSJZBKIOJS-QMTHXVAHSA-N
XLogP2.26
TPSA94.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(furan-2-yl)-3-oxo-1-(2-oxocyclohexyl)propyl]benzonitrile
CID 11267199
4-[3-(furan-2-yl)-1-hydroxy-3-oxopropyl]benzonitrile
CID 22297935
2-[3-(furan-2-yl)-3-oxo-1-thiophen-2-ylpropyl]propanedinitrile
CID 14950540
N-(1-cyanocyclooctyl)furan-2-carboxamide
CID 54904517
4-bromo-1-(furan-2-yl)butan-1-one
CID 3503830
2-(cyclohexen-1-yl)-1-(furan-2-yl)ethanone
CID 116659668
N-[(1-hydroxycyclohexyl)methyl]furan-2-carboxamide
CID 64866996
1-(furan-2-yl)-3-pyrrolidin-1-ylpropan-1-one
CID 170859218
(3S)-1-[2-(furan-2-yl)-2-oxoacetyl]-3-methylpiperidine-3-carbonitrile
CID 99934268
1-(furan-2-yl)hexan-1-one;2-hexylidenecyclopentan-1-one
CID 174923138
1-(furan-2-yl)-2-(3-methylbutan-2-ylsulfonyl)ethanone
CID 107767579
tert-butyl N-[(R)-[(1R)-1-cyano-2-oxocyclopentyl]-phenylmethyl]carbamate;tert-butyl N-[(S)-[(1S)-1-cyano-2-oxocyclopentyl]-phenylmethyl]carbamate
CID 139115237

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(1S)-1-cyano-3-(furan-2-yl)-3-oxopropyl]-2-oxocyclopentane-1-carbonitrile?
The IUPAC name of (1S)-1-[(1S)-1-cyano-3-(furan-2-yl)-3-oxopropyl]-2-oxocyclopentane-1-carbonitrile (CID 155935819) is (1S)-1-[(1S)-1-cyano-3-(furan-2-yl)-3-oxopropyl]-2-oxocyclopentane-1-carbonitrile.
What is the SMILES notation for (1S)-1-[(1S)-1-cyano-3-(furan-2-yl)-3-oxopropyl]-2-oxocyclopentane-1-carbonitrile?
The canonical SMILES for (1S)-1-[(1S)-1-cyano-3-(furan-2-yl)-3-oxopropyl]-2-oxocyclopentane-1-carbonitrile is N#C[C@@H](CC(=O)c1ccco1)[C@]1(C#N)CCCC1=O.
What is the InChIKey of (1S)-1-[(1S)-1-cyano-3-(furan-2-yl)-3-oxopropyl]-2-oxocyclopentane-1-carbonitrile?
The InChIKey is XRVFQSJZBKIOJS-QMTHXVAHSA-N. The full InChI is InChI=1S/C14H12N2O3/c15-8-10(7-11(17)12-3-2-6-19-12)14(9-16)5-1-4-13(14)18/h2-3,6,10H,1,4-5,7H2/t10-,14-/m1/s1.
What are the key properties of (1S)-1-[(1S)-1-cyano-3-(furan-2-yl)-3-oxopropyl]-2-oxocyclopentane-1-carbonitrile?
(1S)-1-[(1S)-1-cyano-3-(furan-2-yl)-3-oxopropyl]-2-oxocyclopentane-1-carbonitrile has a molecular weight of 256.26 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(1S)-1-cyano-3-(furan-2-yl)-3-oxopropyl]-2-oxocyclopentane-1-carbonitrile is sourced from PubChem (CID 155935819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).