hept-5-ene-2,3-diimine

C7H12N2 — CID 151064662

IUPAChept-5-ene-2,3-diimine
SMILES[H]/N=C(C)/C(CC=CC)=N/[H]
InChIInChI=1S/C7H12N2/c1-3-4-5-7(9)6(2)8/h3-4,8-9H,5H2,1-2H3/b4-3?,8-6+,9-7+
InChIKeyMGWOBQCZFGIBPF-SEKQSBMASA-N
MW124.19 g/mol
LogP2.01
Rot. Bonds3

About hept-5-ene-2,3-diimine

hept-5-ene-2,3-diimine (PubChem CID 151064662) has the molecular formula C7H12N2 and a molecular weight of 124.19 g/mol. Its IUPAC name is hept-5-ene-2,3-diimine.

Molecular Properties

Compound Namehept-5-ene-2,3-diimine
PubChem CID151064662
Molecular FormulaC7H12N2
Molecular Weight124.19 g/mol
Exact Mass124.10
IUPAC Namehept-5-ene-2,3-diimine
SMILES[H]/N=C(C)/C(CC=CC)=N/[H]
InChIInChI=1S/C7H12N2/c1-3-4-5-7(9)6(2)8/h3-4,8-9H,5H2,1-2H3/b4-3?,8-6+,9-7+
InChIKeyMGWOBQCZFGIBPF-SEKQSBMASA-N
XLogP2.01
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.19
LogP ≤ 52.01
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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Frequently Asked Questions

What is the IUPAC name of hept-5-ene-2,3-diimine?
The IUPAC name of hept-5-ene-2,3-diimine (CID 151064662) is hept-5-ene-2,3-diimine.
What is the SMILES notation for hept-5-ene-2,3-diimine?
The canonical SMILES for hept-5-ene-2,3-diimine is [H]/N=C(C)/C(CC=CC)=N/[H].
What is the InChIKey of hept-5-ene-2,3-diimine?
The InChIKey is MGWOBQCZFGIBPF-SEKQSBMASA-N. The full InChI is InChI=1S/C7H12N2/c1-3-4-5-7(9)6(2)8/h3-4,8-9H,5H2,1-2H3/b4-3?,8-6+,9-7+.
What are the key properties of hept-5-ene-2,3-diimine?
hept-5-ene-2,3-diimine has a molecular weight of 124.19 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hept-5-ene-2,3-diimine is sourced from PubChem (CID 151064662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).