2-[(3aS,9bS)-9-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]acetonitrile

C15H18N2O — CID 22869353

IUPAC2-[(3aS,9bS)-9-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]acetonitrile
SMILESCOc1cccc2c1[C@H]1CN(CC#N)C[C@H]1CC2
InChIInChI=1S/C15H18N2O/c1-18-14-4-2-3-11-5-6-12-9-17(8-7-16)10-13(12)15(11)14/h2-4,12-13H,5-6,8-10H2,1H3/t12-,13+/m1/s1
InChIKeyZAIDXAPFTHCREG-OLZOCXBDSA-N
MW242.32 g/mol
LogP2.18
Rot. Bonds2

About 2-[(3aS,9bS)-9-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]acetonitrile

2-[(3aS,9bS)-9-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]acetonitrile (PubChem CID 22869353) has the molecular formula C15H18N2O and a molecular weight of 242.32 g/mol. Its IUPAC name is 2-[(3aS,9bS)-9-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(3aS,9bS)-9-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]acetonitrile
PubChem CID22869353
Molecular FormulaC15H18N2O
Molecular Weight242.32 g/mol
Exact Mass242.14
IUPAC Name2-[(3aS,9bS)-9-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]acetonitrile
SMILESCOc1cccc2c1[C@H]1CN(CC#N)C[C@H]1CC2
InChIInChI=1S/C15H18N2O/c1-18-14-4-2-3-11-5-6-12-9-17(8-7-16)10-13(12)15(11)14/h2-4,12-13H,5-6,8-10H2,1H3/t12-,13+/m1/s1
InChIKeyZAIDXAPFTHCREG-OLZOCXBDSA-N
XLogP2.18
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

2-(8-methoxy-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl)acetonitrile
CID 15662355
8-[4-[(3aS,9bR)-9-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione;hydrochloride
CID 18646950
9-methoxy-2-[(1S)-1-phenylethyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
CID 67855960
8-methoxy-2-propyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrole;hydrochloride
CID 67755038
9-methoxy-2-[(1S)-1-phenylethyl]-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride
CID 67855959
(2aR,8bR)-8-methoxy-2-prop-2-enyl-2a,3,4,8b-tetrahydro-1H-naphtho[2,1-b]azete
CID 10059714
(4aS,9aR)-2-benzyl-5-methoxy-1,3,4,4a,9,9a-hexahydroindeno[2,1-c]pyridine
CID 14975313
1,7-dimethoxy-2,3-dihydro-1H-indene
CID 139893728
(3aR,9bS)-9-methoxy-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole;hydrochloride
CID 67720360
(3aS,9bR)-9-methoxy-3-prop-2-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
CID 10332035
9-methoxy-2-methyl-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
CID 23190066
(3aR,9bS)-9-methoxy-3-propyl-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-one
CID 10038193

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,9bS)-9-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]acetonitrile?
The IUPAC name of 2-[(3aS,9bS)-9-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]acetonitrile (CID 22869353) is 2-[(3aS,9bS)-9-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]acetonitrile.
What is the SMILES notation for 2-[(3aS,9bS)-9-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]acetonitrile?
The canonical SMILES for 2-[(3aS,9bS)-9-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]acetonitrile is COc1cccc2c1[C@H]1CN(CC#N)C[C@H]1CC2.
What is the InChIKey of 2-[(3aS,9bS)-9-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]acetonitrile?
The InChIKey is ZAIDXAPFTHCREG-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H18N2O/c1-18-14-4-2-3-11-5-6-12-9-17(8-7-16)10-13(12)15(11)14/h2-4,12-13H,5-6,8-10H2,1H3/t12-,13+/m1/s1.
What are the key properties of 2-[(3aS,9bS)-9-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]acetonitrile?
2-[(3aS,9bS)-9-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]acetonitrile has a molecular weight of 242.32 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,9bS)-9-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]acetonitrile is sourced from PubChem (CID 22869353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).