3,4,8,9-tetrahydrobenzo[7]annulen-5-imine

C11H13N — CID 91279690

IUPAC3,4,8,9-tetrahydrobenzo[7]annulen-5-imine
SMILES[H]/N=C1\C=CCCC2=C1CCC=C2
InChIInChI=1S/C11H13N/c12-11-8-4-2-6-9-5-1-3-7-10(9)11/h1,4-5,8,12H,2-3,6-7H2/b12-11+
InChIKeyLBKKUNDPEXZRDT-VAWYXSNFSA-N
MW159.23 g/mol
LogP3.00
Rot. Bonds

About 3,4,8,9-tetrahydrobenzo[7]annulen-5-imine

3,4,8,9-tetrahydrobenzo[7]annulen-5-imine (PubChem CID 91279690) has the molecular formula C11H13N and a molecular weight of 159.23 g/mol. Its IUPAC name is 3,4,8,9-tetrahydrobenzo[7]annulen-5-imine.

Molecular Properties

Compound Name3,4,8,9-tetrahydrobenzo[7]annulen-5-imine
PubChem CID91279690
Molecular FormulaC11H13N
Molecular Weight159.23 g/mol
Exact Mass159.10
IUPAC Name3,4,8,9-tetrahydrobenzo[7]annulen-5-imine
SMILES[H]/N=C1\C=CCCC2=C1CCC=C2
InChIInChI=1S/C11H13N/c12-11-8-4-2-6-9-5-1-3-7-10(9)11/h1,4-5,8,12H,2-3,6-7H2/b12-11+
InChIKeyLBKKUNDPEXZRDT-VAWYXSNFSA-N
XLogP3.00
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-Methylenecyclohexa-2,4-dienimine
CID 10909510
Cyclohexenimine
CID 18766735
Toluquinone diimine
CID 57641797
Dibenzocycloheptenimin
CID 129628903
4-Ethyl-5-fluorohepta-4,6-dien-3-imine
CID 123295188
2-(Trifluoromethyl)cyclohepta-2,4-dien-1-imine
CID 123335440
4-Fluoro-6-propan-2-ylidenecyclohexa-2,4-dien-1-imine
CID 134381223
5-Ethyl-3-fluoro-4-methyl-6-methylidenecyclohexa-2,4-dien-1-imine
CID 176976134
4-(3,4-Diiminocyclohexa-1,5-dien-1-yl)cyclohexa-3,5-diene-1,2-diimine
CID 90903828
1,3-Diimino[14]annulene
CID 129746955
Cyclohex-2-en-1-ylideneazanium
CID 135014091
1-Cyclopenta-1,3-dien-1-ylethanimine
CID 12554024

Frequently Asked Questions

What is the IUPAC name of 3,4,8,9-tetrahydrobenzo[7]annulen-5-imine?
The IUPAC name of 3,4,8,9-tetrahydrobenzo[7]annulen-5-imine (CID 91279690) is 3,4,8,9-tetrahydrobenzo[7]annulen-5-imine.
What is the SMILES notation for 3,4,8,9-tetrahydrobenzo[7]annulen-5-imine?
The canonical SMILES for 3,4,8,9-tetrahydrobenzo[7]annulen-5-imine is [H]/N=C1\C=CCCC2=C1CCC=C2.
What is the InChIKey of 3,4,8,9-tetrahydrobenzo[7]annulen-5-imine?
The InChIKey is LBKKUNDPEXZRDT-VAWYXSNFSA-N. The full InChI is InChI=1S/C11H13N/c12-11-8-4-2-6-9-5-1-3-7-10(9)11/h1,4-5,8,12H,2-3,6-7H2/b12-11+.
What are the key properties of 3,4,8,9-tetrahydrobenzo[7]annulen-5-imine?
3,4,8,9-tetrahydrobenzo[7]annulen-5-imine has a molecular weight of 159.23 g/mol, XLogP of 3.00, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,8,9-tetrahydrobenzo[7]annulen-5-imine is sourced from PubChem (CID 91279690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).