(2S,3R,8aR)-2-(2-chlorophenyl)-3-(cyclopropanecarbonyl)-3,8a-dihydro-2H-indolizine-1,1-dicarbonitrile

C20H16ClN3O — CID 6596072

IUPAC(2S,3R,8aR)-2-(2-chlorophenyl)-3-(cyclopropanecarbonyl)-3,8a-dihydro-2H-indolizine-1,1-dicarbonitrile
SMILESN#CC1(C#N)[C@@H](c2ccccc2Cl)[C@H](C(=O)C2CC2)N2C=CC=C[C@@H]21
InChIInChI=1S/C20H16ClN3O/c21-15-6-2-1-5-14(15)17-18(19(25)13-8-9-13)24-10-4-3-7-16(24)20(17,11-22)12-23/h1-7,10,13,16-18H,8-9H2/t16-,17+,18-/m1/s1
InChIKeyMXSSRACBIOFGBY-FGTMMUONSA-N
MW349.82 g/mol
LogP3.57
Rot. Bonds3

About (2S,3R,8aR)-2-(2-chlorophenyl)-3-(cyclopropanecarbonyl)-3,8a-dihydro-2H-indolizine-1,1-dicarbonitrile

(2S,3R,8aR)-2-(2-chlorophenyl)-3-(cyclopropanecarbonyl)-3,8a-dihydro-2H-indolizine-1,1-dicarbonitrile (PubChem CID 6596072) has the molecular formula C20H16ClN3O and a molecular weight of 349.82 g/mol. Its IUPAC name is (2S,3R,8aR)-2-(2-chlorophenyl)-3-(cyclopropanecarbonyl)-3,8a-dihydro-2H-indolizine-1,1-dicarbonitrile.

Molecular Properties

Compound Name(2S,3R,8aR)-2-(2-chlorophenyl)-3-(cyclopropanecarbonyl)-3,8a-dihydro-2H-indolizine-1,1-dicarbonitrile
PubChem CID6596072
Molecular FormulaC20H16ClN3O
Molecular Weight349.82 g/mol
Exact Mass349.10
IUPAC Name(2S,3R,8aR)-2-(2-chlorophenyl)-3-(cyclopropanecarbonyl)-3,8a-dihydro-2H-indolizine-1,1-dicarbonitrile
SMILESN#CC1(C#N)[C@@H](c2ccccc2Cl)[C@H](C(=O)C2CC2)N2C=CC=C[C@@H]21
InChIInChI=1S/C20H16ClN3O/c21-15-6-2-1-5-14(15)17-18(19(25)13-8-9-13)24-10-4-3-7-16(24)20(17,11-22)12-23/h1-7,10,13,16-18H,8-9H2/t16-,17+,18-/m1/s1
InChIKeyMXSSRACBIOFGBY-FGTMMUONSA-N
XLogP3.57
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3R,8aS)-2-(2-chlorophenyl)-3-(cyclopropanecarbonyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile
CID 7353716
(1S,2R,3aR)-2-(4-chlorophenyl)-1-(cyclopropanecarbonyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 6583091
1-benzoyl-7-chloro-2-(2-chlorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 5209204
2-(2-chlorophenyl)-1-(thiophene-2-carbonyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 4582107
(2S,3S,8aR)-3-(cyclopropanecarbonyl)-2-(4-methoxyphenyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile
CID 7039632
(1S,2R,3R)-2-(2-chlorophenyl)-1,3-dicyanocyclopropane-1-carboxamide
CID 51796860
(2R,3S,8aR)-3-(cyclopropanecarbonyl)-2-(4-ethoxyphenyl)-3,8a-dihydro-2H-indolizine-1,1,6-tricarbonitrile
CID 11898384
(2R,3R,10bS)-1,1-dicyano-2-(2,4-dichlorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide
CID 6578251
trans-(2S,3S)-2-(2-chlorophenyl)-3-(thiophene-2-carbonyl)cyclopropane-1,1-dicarbonitrile
CID 141139275
(1S,2R,3aR)-1-(adamantane-1-carbonyl)-2-(2,4-dichlorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 5284685
(1S,2R,3aR)-2-(1,3-benzodioxol-5-yl)-1-(cyclopropanecarbonyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 7230952
cis-(1S,3S)-3-(2-chlorophenyl)-2,2-dimethylcyclopropane-1-carbonitrile
CID 101229475

Frequently Asked Questions

What is the IUPAC name of (2S,3R,8aR)-2-(2-chlorophenyl)-3-(cyclopropanecarbonyl)-3,8a-dihydro-2H-indolizine-1,1-dicarbonitrile?
The IUPAC name of (2S,3R,8aR)-2-(2-chlorophenyl)-3-(cyclopropanecarbonyl)-3,8a-dihydro-2H-indolizine-1,1-dicarbonitrile (CID 6596072) is (2S,3R,8aR)-2-(2-chlorophenyl)-3-(cyclopropanecarbonyl)-3,8a-dihydro-2H-indolizine-1,1-dicarbonitrile.
What is the SMILES notation for (2S,3R,8aR)-2-(2-chlorophenyl)-3-(cyclopropanecarbonyl)-3,8a-dihydro-2H-indolizine-1,1-dicarbonitrile?
The canonical SMILES for (2S,3R,8aR)-2-(2-chlorophenyl)-3-(cyclopropanecarbonyl)-3,8a-dihydro-2H-indolizine-1,1-dicarbonitrile is N#CC1(C#N)[C@@H](c2ccccc2Cl)[C@H](C(=O)C2CC2)N2C=CC=C[C@@H]21.
What is the InChIKey of (2S,3R,8aR)-2-(2-chlorophenyl)-3-(cyclopropanecarbonyl)-3,8a-dihydro-2H-indolizine-1,1-dicarbonitrile?
The InChIKey is MXSSRACBIOFGBY-FGTMMUONSA-N. The full InChI is InChI=1S/C20H16ClN3O/c21-15-6-2-1-5-14(15)17-18(19(25)13-8-9-13)24-10-4-3-7-16(24)20(17,11-22)12-23/h1-7,10,13,16-18H,8-9H2/t16-,17+,18-/m1/s1.
What are the key properties of (2S,3R,8aR)-2-(2-chlorophenyl)-3-(cyclopropanecarbonyl)-3,8a-dihydro-2H-indolizine-1,1-dicarbonitrile?
(2S,3R,8aR)-2-(2-chlorophenyl)-3-(cyclopropanecarbonyl)-3,8a-dihydro-2H-indolizine-1,1-dicarbonitrile has a molecular weight of 349.82 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,8aR)-2-(2-chlorophenyl)-3-(cyclopropanecarbonyl)-3,8a-dihydro-2H-indolizine-1,1-dicarbonitrile is sourced from PubChem (CID 6596072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).