(5Z)-2,9,10,10a-tetrahydro-1H-benzo[8]annulen-3-imine

C12H15N — CID 123336517

IUPAC(5Z)-2,9,10,10a-tetrahydro-1H-benzo[8]annulen-3-imine
SMILES[H]/N=C1/C=C2/C=C\C=CCCC2CC1
InChIInChI=1S/C12H15N/c13-12-8-7-10-5-3-1-2-4-6-11(10)9-12/h1-2,4,6,9-10,13H,3,5,7-8H2/b2-1?,6-4-,13-12+
InChIKeyBXFWQPSKECHPNF-ILLIJQKLSA-N
MW173.26 g/mol
LogP3.25
Rot. Bonds

About (5Z)-2,9,10,10a-tetrahydro-1H-benzo[8]annulen-3-imine

(5Z)-2,9,10,10a-tetrahydro-1H-benzo[8]annulen-3-imine (PubChem CID 123336517) has the molecular formula C12H15N and a molecular weight of 173.26 g/mol. Its IUPAC name is (5Z)-2,9,10,10a-tetrahydro-1H-benzo[8]annulen-3-imine.

Molecular Properties

Compound Name(5Z)-2,9,10,10a-tetrahydro-1H-benzo[8]annulen-3-imine
PubChem CID123336517
Molecular FormulaC12H15N
Molecular Weight173.26 g/mol
Exact Mass173.12
IUPAC Name(5Z)-2,9,10,10a-tetrahydro-1H-benzo[8]annulen-3-imine
SMILES[H]/N=C1/C=C2/C=C\C=CCCC2CC1
InChIInChI=1S/C12H15N/c13-12-8-7-10-5-3-1-2-4-6-11(10)9-12/h1-2,4,6,9-10,13H,3,5,7-8H2/b2-1?,6-4-,13-12+
InChIKeyBXFWQPSKECHPNF-ILLIJQKLSA-N
XLogP3.25
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 53.25
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

1-Ethyl-2-imino-3,5-cyclohexadiene
CID 85894878
1-(4-Fluorocyclohexa-2,4-dien-1-yl)butan-1-imine
CID 143588132
(6Z)-10-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)undeca-1,6-dien-5-imine
CID 153399956
1-Cyclohexyl-imino-2-butene
CID 129765474
(6Z,8Z)-10-ethyl-2-fluoro-4,6-dimethyl-10,10a-dihydro-1H-benzo[8]annulen-5-imine
CID 142313968
(6Z,8Z)-10-ethylidene-2,4-difluoro-6-methyl-1,10a-dihydrobenzo[8]annulen-5-imine
CID 142347280
(6Z,8Z)-10-ethylidene-2,4-difluoro-1,10a-dihydrobenzo[8]annulen-5-imine
CID 142417735
(6Z,8Z)-10-ethylidene-2-fluoro-4,6-dimethyl-1,10a-dihydrobenzo[8]annulen-5-imine
CID 144323904
(6Z,8Z)-4-fluoro-2,6-dimethyl-10-propylidene-1,10a-dihydrobenzo[8]annulen-5-imine
CID 144913873
3,5-Dimethylcyclohex-2-en-1-imine
CID 12562472
2,6-Di(propan-2-yl)cyclohexa-2,4-dien-1-imine
CID 17962987
2,4,6-Trimethylcyclohexa-2,4-dien-1-imine
CID 18538402

Frequently Asked Questions

What is the IUPAC name of (5Z)-2,9,10,10a-tetrahydro-1H-benzo[8]annulen-3-imine?
The IUPAC name of (5Z)-2,9,10,10a-tetrahydro-1H-benzo[8]annulen-3-imine (CID 123336517) is (5Z)-2,9,10,10a-tetrahydro-1H-benzo[8]annulen-3-imine.
What is the SMILES notation for (5Z)-2,9,10,10a-tetrahydro-1H-benzo[8]annulen-3-imine?
The canonical SMILES for (5Z)-2,9,10,10a-tetrahydro-1H-benzo[8]annulen-3-imine is [H]/N=C1/C=C2/C=C\C=CCCC2CC1.
What is the InChIKey of (5Z)-2,9,10,10a-tetrahydro-1H-benzo[8]annulen-3-imine?
The InChIKey is BXFWQPSKECHPNF-ILLIJQKLSA-N. The full InChI is InChI=1S/C12H15N/c13-12-8-7-10-5-3-1-2-4-6-11(10)9-12/h1-2,4,6,9-10,13H,3,5,7-8H2/b2-1?,6-4-,13-12+.
What are the key properties of (5Z)-2,9,10,10a-tetrahydro-1H-benzo[8]annulen-3-imine?
(5Z)-2,9,10,10a-tetrahydro-1H-benzo[8]annulen-3-imine has a molecular weight of 173.26 g/mol, XLogP of 3.25, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2,9,10,10a-tetrahydro-1H-benzo[8]annulen-3-imine is sourced from PubChem (CID 123336517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).