(3aR)-2-[(Z)-but-2-enyl]-2-chloro-1-methyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3,2]oxazasilole

C14H18ClNOSi — CID 135079375

IUPAC(3aR)-2-[(Z)-but-2-enyl]-2-chloro-1-methyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3,2]oxazasilole
SMILESC/C=C\C[Si]1(Cl)O[C@@H]2Cc3ccccc3C2N1C
InChIInChI=1S/C14H18ClNOSi/c1-3-4-9-18(15)16(2)14-12-8-6-5-7-11(12)10-13(14)17-18/h3-8,13-14H,9-10H2,1-2H3/b4-3-/t13-,14?,18?/m1/s1
InChIKeyLCTPFYXAWUOBPD-SJPIRZAQSA-N
MW279.84 g/mol
LogP3.37
Rot. Bonds2

About (3aR)-2-[(Z)-but-2-enyl]-2-chloro-1-methyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3,2]oxazasilole

(3aR)-2-[(Z)-but-2-enyl]-2-chloro-1-methyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3,2]oxazasilole (PubChem CID 135079375) has the molecular formula C14H18ClNOSi and a molecular weight of 279.84 g/mol. Its IUPAC name is (3aR)-2-[(Z)-but-2-enyl]-2-chloro-1-methyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3,2]oxazasilole.

Molecular Properties

Compound Name(3aR)-2-[(Z)-but-2-enyl]-2-chloro-1-methyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3,2]oxazasilole
PubChem CID135079375
Molecular FormulaC14H18ClNOSi
Molecular Weight279.84 g/mol
Exact Mass279.08
IUPAC Name(3aR)-2-[(Z)-but-2-enyl]-2-chloro-1-methyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3,2]oxazasilole
SMILESC/C=C\C[Si]1(Cl)O[C@@H]2Cc3ccccc3C2N1C
InChIInChI=1S/C14H18ClNOSi/c1-3-4-9-18(15)16(2)14-12-8-6-5-7-11(12)10-13(14)17-18/h3-8,13-14H,9-10H2,1-2H3/b4-3-/t13-,14?,18?/m1/s1
InChIKeyLCTPFYXAWUOBPD-SJPIRZAQSA-N
XLogP3.37
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.84
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'silicon_halogen', 'substructure': 'N/A'}

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Related Compounds

(3aR,8bS)-2-chloro-1-methyl-2-prop-2-enyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3,2]oxazasilole
CID 10468074
(1R,2S)-1-pyrrolidin-1-yl-2,3-dihydro-1H-inden-2-ol
CID 44138428
(1S,2R)-1-pyrrolidin-1-yl-2,3-dihydro-1H-inden-2-ol
CID 53306659
(3aR,8bS)-1-prop-2-ynyl-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole
CID 87574497
(8bR)-2-chloro-3-methyl-2-prop-2-enyl-4,8b-dihydro-3aH-indeno[2,1-d][1,3,2]oxazasilole
CID 134963660
(3aR)-2-[(E)-but-2-enyl]-2-chloro-1-methyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3,2]oxazasilole
CID 135079477
2,3-dihydro-1-(1-pyrrolidinyl)-1H inden-2-ol
CID 14126783
trans-2,3-dihydro-2-hydroxy-(pyrrolidin-1-yl)-1H-indene
CID 14126784
(1S,2S)-1-pyrrolidin-1-yl-2,3-dihydro-1H-inden-2-ol
CID 14126785
1-methyl-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole 2-oxide
CID 21032393
CID 59029760
CID 59029760
CID 59029763
CID 59029763

Frequently Asked Questions

What is the IUPAC name of (3aR)-2-[(Z)-but-2-enyl]-2-chloro-1-methyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3,2]oxazasilole?
The IUPAC name of (3aR)-2-[(Z)-but-2-enyl]-2-chloro-1-methyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3,2]oxazasilole (CID 135079375) is (3aR)-2-[(Z)-but-2-enyl]-2-chloro-1-methyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3,2]oxazasilole.
What is the SMILES notation for (3aR)-2-[(Z)-but-2-enyl]-2-chloro-1-methyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3,2]oxazasilole?
The canonical SMILES for (3aR)-2-[(Z)-but-2-enyl]-2-chloro-1-methyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3,2]oxazasilole is C/C=C\C[Si]1(Cl)O[C@@H]2Cc3ccccc3C2N1C.
What is the InChIKey of (3aR)-2-[(Z)-but-2-enyl]-2-chloro-1-methyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3,2]oxazasilole?
The InChIKey is LCTPFYXAWUOBPD-SJPIRZAQSA-N. The full InChI is InChI=1S/C14H18ClNOSi/c1-3-4-9-18(15)16(2)14-12-8-6-5-7-11(12)10-13(14)17-18/h3-8,13-14H,9-10H2,1-2H3/b4-3-/t13-,14?,18?/m1/s1.
What are the key properties of (3aR)-2-[(Z)-but-2-enyl]-2-chloro-1-methyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3,2]oxazasilole?
(3aR)-2-[(Z)-but-2-enyl]-2-chloro-1-methyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3,2]oxazasilole has a molecular weight of 279.84 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-2-[(Z)-but-2-enyl]-2-chloro-1-methyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3,2]oxazasilole is sourced from PubChem (CID 135079375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).