(9S)-9-(nitrosomethyl)-3,4,4a,5,8,9-hexahydro-2H-benzo[7]annulene

C12H17NO — CID 134357155

IUPAC(9S)-9-(nitrosomethyl)-3,4,4a,5,8,9-hexahydro-2H-benzo[7]annulene
SMILESO=NC[C@H]1CC=CCC2CCCC=C21
InChIInChI=1S/C12H17NO/c14-13-9-11-7-2-1-5-10-6-3-4-8-12(10)11/h1-2,8,10-11H,3-7,9H2/t10?,11-/m1/s1
InChIKeyBPYUULJRARJNEP-RRKGBCIJSA-N
MW191.27 g/mol
LogP3.45
Rot. Bonds2

About (9S)-9-(nitrosomethyl)-3,4,4a,5,8,9-hexahydro-2H-benzo[7]annulene

(9S)-9-(nitrosomethyl)-3,4,4a,5,8,9-hexahydro-2H-benzo[7]annulene (PubChem CID 134357155) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is (9S)-9-(nitrosomethyl)-3,4,4a,5,8,9-hexahydro-2H-benzo[7]annulene.

Molecular Properties

Compound Name(9S)-9-(nitrosomethyl)-3,4,4a,5,8,9-hexahydro-2H-benzo[7]annulene
PubChem CID134357155
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name(9S)-9-(nitrosomethyl)-3,4,4a,5,8,9-hexahydro-2H-benzo[7]annulene
SMILESO=NC[C@H]1CC=CCC2CCCC=C21
InChIInChI=1S/C12H17NO/c14-13-9-11-7-2-1-5-10-6-3-4-8-12(10)11/h1-2,8,10-11H,3-7,9H2/t10?,11-/m1/s1
InChIKeyBPYUULJRARJNEP-RRKGBCIJSA-N
XLogP3.45
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (9S)-9-(nitrosomethyl)-3,4,4a,5,8,9-hexahydro-2H-benzo[7]annulene?
The IUPAC name of (9S)-9-(nitrosomethyl)-3,4,4a,5,8,9-hexahydro-2H-benzo[7]annulene (CID 134357155) is (9S)-9-(nitrosomethyl)-3,4,4a,5,8,9-hexahydro-2H-benzo[7]annulene.
What is the SMILES notation for (9S)-9-(nitrosomethyl)-3,4,4a,5,8,9-hexahydro-2H-benzo[7]annulene?
The canonical SMILES for (9S)-9-(nitrosomethyl)-3,4,4a,5,8,9-hexahydro-2H-benzo[7]annulene is O=NC[C@H]1CC=CCC2CCCC=C21.
What is the InChIKey of (9S)-9-(nitrosomethyl)-3,4,4a,5,8,9-hexahydro-2H-benzo[7]annulene?
The InChIKey is BPYUULJRARJNEP-RRKGBCIJSA-N. The full InChI is InChI=1S/C12H17NO/c14-13-9-11-7-2-1-5-10-6-3-4-8-12(10)11/h1-2,8,10-11H,3-7,9H2/t10?,11-/m1/s1.
What are the key properties of (9S)-9-(nitrosomethyl)-3,4,4a,5,8,9-hexahydro-2H-benzo[7]annulene?
(9S)-9-(nitrosomethyl)-3,4,4a,5,8,9-hexahydro-2H-benzo[7]annulene has a molecular weight of 191.27 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-(nitrosomethyl)-3,4,4a,5,8,9-hexahydro-2H-benzo[7]annulene is sourced from PubChem (CID 134357155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).