(3aS,9bS)-2-chloro-1,3,3a,4,5,9b-hexahydrobenzo[e][2]benzalumole

C12H14AlCl — CID 135083025

IUPAC(3aS,9bS)-2-chloro-1,3,3a,4,5,9b-hexahydrobenzo[e][2]benzalumole
SMILESCl[Al]1C[C@H]2CCc3ccccc3[C@H]2C1
InChIInChI=1S/C12H14.Al.ClH/c1-9-7-8-11-5-3-4-6-12(11)10(9)2;;/h3-6,9-10H,1-2,7-8H2;;1H/q;+1;/p-1/t9-,10-;;/m0../s1
InChIKeyGBFIWWUVSQAAMH-BZDVOYDHSA-M
MW220.68 g/mol
LogP3.58
Rot. Bonds

About (3aS,9bS)-2-chloro-1,3,3a,4,5,9b-hexahydrobenzo[e][2]benzalumole

(3aS,9bS)-2-chloro-1,3,3a,4,5,9b-hexahydrobenzo[e][2]benzalumole (PubChem CID 135083025) has the molecular formula C12H14AlCl and a molecular weight of 220.68 g/mol. Its IUPAC name is (3aS,9bS)-2-chloro-1,3,3a,4,5,9b-hexahydrobenzo[e][2]benzalumole.

Molecular Properties

Compound Name(3aS,9bS)-2-chloro-1,3,3a,4,5,9b-hexahydrobenzo[e][2]benzalumole
PubChem CID135083025
Molecular FormulaC12H14AlCl
Molecular Weight220.68 g/mol
Exact Mass220.06
IUPAC Name(3aS,9bS)-2-chloro-1,3,3a,4,5,9b-hexahydrobenzo[e][2]benzalumole
SMILESCl[Al]1C[C@H]2CCc3ccccc3[C@H]2C1
InChIInChI=1S/C12H14.Al.ClH/c1-9-7-8-11-5-3-4-6-12(11)10(9)2;;/h3-6,9-10H,1-2,7-8H2;;1H/q;+1;/p-1/t9-,10-;;/m0../s1
InChIKeyGBFIWWUVSQAAMH-BZDVOYDHSA-M
XLogP3.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.68
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze (3aS,9bS)-2-chloro-1,3,3a,4,5,9b-hexahydrobenzo[e][2]benzalumole with MolForge

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Related Compounds

(3aS,9bS)-2-chloro-1,3,3a,4,5,9b-hexahydrobenzo[e][2]benzalumole;carbon monoxide;chromium
CID 135083024
1,2,2a,3,4,8b-hexahydrocyclobuta[a]naphthalene
CID 156649341
(4aS,10aS)-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-one
CID 141032918
(1S)-1-cyclopentyl-2,3-dihydro-1H-indene
CID 134946753
1,3,3a,4,5,9b-hexahydrocyclopenta[a]naphthalen-2-one
CID 19347400
(3aR,9bR)-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
CID 10261870
(4aS,10bR)-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]isoquinoline
CID 54260071
4-[(1S)-2,3-dihydro-1H-inden-1-yl]piperidine
CID 92981221
(1S,2S)-2-chloro-1-fluoro-1,2,3,4-tetrahydronaphthalene
CID 130981221
(4aR,10bR)-3-methyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride
CID 45260521
2-iodotricyclo[9.4.0.03,8]pentadeca-1(15),11,13-triene
CID 139448646
(4aR,10bS)-3-benzyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline
CID 15751777

Frequently Asked Questions

What is the IUPAC name of (3aS,9bS)-2-chloro-1,3,3a,4,5,9b-hexahydrobenzo[e][2]benzalumole?
The IUPAC name of (3aS,9bS)-2-chloro-1,3,3a,4,5,9b-hexahydrobenzo[e][2]benzalumole (CID 135083025) is (3aS,9bS)-2-chloro-1,3,3a,4,5,9b-hexahydrobenzo[e][2]benzalumole.
What is the SMILES notation for (3aS,9bS)-2-chloro-1,3,3a,4,5,9b-hexahydrobenzo[e][2]benzalumole?
The canonical SMILES for (3aS,9bS)-2-chloro-1,3,3a,4,5,9b-hexahydrobenzo[e][2]benzalumole is Cl[Al]1C[C@H]2CCc3ccccc3[C@H]2C1.
What is the InChIKey of (3aS,9bS)-2-chloro-1,3,3a,4,5,9b-hexahydrobenzo[e][2]benzalumole?
The InChIKey is GBFIWWUVSQAAMH-BZDVOYDHSA-M. The full InChI is InChI=1S/C12H14.Al.ClH/c1-9-7-8-11-5-3-4-6-12(11)10(9)2;;/h3-6,9-10H,1-2,7-8H2;;1H/q;+1;/p-1/t9-,10-;;/m0../s1.
What are the key properties of (3aS,9bS)-2-chloro-1,3,3a,4,5,9b-hexahydrobenzo[e][2]benzalumole?
(3aS,9bS)-2-chloro-1,3,3a,4,5,9b-hexahydrobenzo[e][2]benzalumole has a molecular weight of 220.68 g/mol, XLogP of 3.58, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9bS)-2-chloro-1,3,3a,4,5,9b-hexahydrobenzo[e][2]benzalumole is sourced from PubChem (CID 135083025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).