3,9a-dihydrobenzo[7]annulen-5-imine

C11H11N — CID 123764551

IUPAC3,9a-dihydrobenzo[7]annulen-5-imine
SMILES[H]/N=C1\C=CC=CC2C=CCC=C12
InChIInChI=1S/C11H11N/c12-11-8-4-2-6-9-5-1-3-7-10(9)11/h1-2,4-9,12H,3H2/b12-11+
InChIKeySZFLTBRMSTWKGT-VAWYXSNFSA-N
MW157.22 g/mol
LogP2.63
Rot. Bonds

About 3,9a-dihydrobenzo[7]annulen-5-imine

3,9a-dihydrobenzo[7]annulen-5-imine (PubChem CID 123764551) has the molecular formula C11H11N and a molecular weight of 157.22 g/mol. Its IUPAC name is 3,9a-dihydrobenzo[7]annulen-5-imine.

Molecular Properties

Compound Name3,9a-dihydrobenzo[7]annulen-5-imine
PubChem CID123764551
Molecular FormulaC11H11N
Molecular Weight157.22 g/mol
Exact Mass157.09
IUPAC Name3,9a-dihydrobenzo[7]annulen-5-imine
SMILES[H]/N=C1\C=CC=CC2C=CCC=C12
InChIInChI=1S/C11H11N/c12-11-8-4-2-6-9-5-1-3-7-10(9)11/h1-2,4-9,12H,3H2/b12-11+
InChIKeySZFLTBRMSTWKGT-VAWYXSNFSA-N
XLogP2.63
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.22
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,9a-dihydrobenzo[7]annulen-5-imine?
The IUPAC name of 3,9a-dihydrobenzo[7]annulen-5-imine (CID 123764551) is 3,9a-dihydrobenzo[7]annulen-5-imine.
What is the SMILES notation for 3,9a-dihydrobenzo[7]annulen-5-imine?
The canonical SMILES for 3,9a-dihydrobenzo[7]annulen-5-imine is [H]/N=C1\C=CC=CC2C=CCC=C12.
What is the InChIKey of 3,9a-dihydrobenzo[7]annulen-5-imine?
The InChIKey is SZFLTBRMSTWKGT-VAWYXSNFSA-N. The full InChI is InChI=1S/C11H11N/c12-11-8-4-2-6-9-5-1-3-7-10(9)11/h1-2,4-9,12H,3H2/b12-11+.
What are the key properties of 3,9a-dihydrobenzo[7]annulen-5-imine?
3,9a-dihydrobenzo[7]annulen-5-imine has a molecular weight of 157.22 g/mol, XLogP of 2.63, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9a-dihydrobenzo[7]annulen-5-imine is sourced from PubChem (CID 123764551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).