4-bromo-6-ethenyl-6-methylcyclohept-3-ene-1,2-diimine

C10H13BrN2 — CID 123441577

IUPAC4-bromo-6-ethenyl-6-methylcyclohept-3-ene-1,2-diimine
SMILES[H]/N=C1\C=C(Br)CC(C)(C=C)C\C1=N/[H]
InChIInChI=1S/C10H13BrN2/c1-3-10(2)5-7(11)4-8(12)9(13)6-10/h3-4,12-13H,1,5-6H2,2H3/b12-8+,13-9+
InChIKeyHSBJIBRJEKNLNU-QHKWOANTSA-N
MW241.13 g/mol
LogP3.29
Rot. Bonds1

About 4-bromo-6-ethenyl-6-methylcyclohept-3-ene-1,2-diimine

4-bromo-6-ethenyl-6-methylcyclohept-3-ene-1,2-diimine (PubChem CID 123441577) has the molecular formula C10H13BrN2 and a molecular weight of 241.13 g/mol. Its IUPAC name is 4-bromo-6-ethenyl-6-methylcyclohept-3-ene-1,2-diimine.

Molecular Properties

Compound Name4-bromo-6-ethenyl-6-methylcyclohept-3-ene-1,2-diimine
PubChem CID123441577
Molecular FormulaC10H13BrN2
Molecular Weight241.13 g/mol
Exact Mass240.03
IUPAC Name4-bromo-6-ethenyl-6-methylcyclohept-3-ene-1,2-diimine
SMILES[H]/N=C1\C=C(Br)CC(C)(C=C)C\C1=N/[H]
InChIInChI=1S/C10H13BrN2/c1-3-10(2)5-7(11)4-8(12)9(13)6-10/h3-4,12-13H,1,5-6H2,2H3/b12-8+,13-9+
InChIKeyHSBJIBRJEKNLNU-QHKWOANTSA-N
XLogP3.29
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.13
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-methylcyclohex-3-ene-1,2-diimine
CID 143507678
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CID 145380913
(2Z)-2-ethylidenecyclopropan-1-imine
CID 147878196
6-(chloromethyl)-1,1,4,4-tetramethyl-7-prop-2-enyl-2,3-dihydronaphthalene
CID 70627056
3,5-dibromo-1-[2-(3,5-dibromo-1-hydroxycyclohexa-2,4-dien-1-yl)propan-2-yl]cyclohexa-2,4-dien-1-ol
CID 69226459
4,5-dimethylcyclohexa-3,5-diene-1,2-diimine;ethane;methanamine
CID 143629749
1,3-bis(ethenyl)-1-fluoro-3-methylcyclobutane;ethane
CID 171498322
1-[(2S,5S)-2,5-bis(ethenyl)-1-methylcyclopentyl]-4-bromobenzene
CID 10924264
(4E)-4-(4-imino-3-methoxycyclohexa-2,5-dien-1-ylidene)-2-methoxycyclohexa-2,5-dien-1-imine
CID 11665908
(2Z)-2-(4-ethenyl-4-methyloxolan-2-ylidene)-1-phenylethanone
CID 132961454
7-ethenyl-4,4,7-trimethyl-1,2,3,5,6,8-hexahydronaphthalene
CID 10536210
(2S,4aS,4bR,8aR)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthrene
CID 102043795

Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-ethenyl-6-methylcyclohept-3-ene-1,2-diimine?
The IUPAC name of 4-bromo-6-ethenyl-6-methylcyclohept-3-ene-1,2-diimine (CID 123441577) is 4-bromo-6-ethenyl-6-methylcyclohept-3-ene-1,2-diimine.
What is the SMILES notation for 4-bromo-6-ethenyl-6-methylcyclohept-3-ene-1,2-diimine?
The canonical SMILES for 4-bromo-6-ethenyl-6-methylcyclohept-3-ene-1,2-diimine is [H]/N=C1\C=C(Br)CC(C)(C=C)C\C1=N/[H].
What is the InChIKey of 4-bromo-6-ethenyl-6-methylcyclohept-3-ene-1,2-diimine?
The InChIKey is HSBJIBRJEKNLNU-QHKWOANTSA-N. The full InChI is InChI=1S/C10H13BrN2/c1-3-10(2)5-7(11)4-8(12)9(13)6-10/h3-4,12-13H,1,5-6H2,2H3/b12-8+,13-9+.
What are the key properties of 4-bromo-6-ethenyl-6-methylcyclohept-3-ene-1,2-diimine?
4-bromo-6-ethenyl-6-methylcyclohept-3-ene-1,2-diimine has a molecular weight of 241.13 g/mol, XLogP of 3.29, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-ethenyl-6-methylcyclohept-3-ene-1,2-diimine is sourced from PubChem (CID 123441577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).