(1R,4S)-7-propan-2-ylidene-2,3-diazabicyclo[2.2.1]hept-2-ene

C8H12N2 — CID 10942492

IUPAC(1R,4S)-7-propan-2-ylidene-2,3-diazabicyclo[2.2.1]hept-2-ene
SMILESCC(C)=C1[C@@H]2CC[C@H]1N=N2
InChIInChI=1S/C8H12N2/c1-5(2)8-6-3-4-7(8)10-9-6/h6-7H,3-4H2,1-2H3/t6-,7+
InChIKeyKUJNXDNXJVMMFN-KNVOCYPGSA-N
MW136.20 g/mol
LogP2.32
Rot. Bonds

About (1R,4S)-7-propan-2-ylidene-2,3-diazabicyclo[2.2.1]hept-2-ene

(1R,4S)-7-propan-2-ylidene-2,3-diazabicyclo[2.2.1]hept-2-ene (PubChem CID 10942492) has the molecular formula C8H12N2 and a molecular weight of 136.20 g/mol. Its IUPAC name is (1R,4S)-7-propan-2-ylidene-2,3-diazabicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name(1R,4S)-7-propan-2-ylidene-2,3-diazabicyclo[2.2.1]hept-2-ene
PubChem CID10942492
Molecular FormulaC8H12N2
Molecular Weight136.20 g/mol
Exact Mass136.10
IUPAC Name(1R,4S)-7-propan-2-ylidene-2,3-diazabicyclo[2.2.1]hept-2-ene
SMILESCC(C)=C1[C@@H]2CC[C@H]1N=N2
InChIInChI=1S/C8H12N2/c1-5(2)8-6-3-4-7(8)10-9-6/h6-7H,3-4H2,1-2H3/t6-,7+
InChIKeyKUJNXDNXJVMMFN-KNVOCYPGSA-N
XLogP2.32
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.20
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4S)-7-propan-2-ylidene-2,3-diazabicyclo[2.2.1]hept-2-ene?
The IUPAC name of (1R,4S)-7-propan-2-ylidene-2,3-diazabicyclo[2.2.1]hept-2-ene (CID 10942492) is (1R,4S)-7-propan-2-ylidene-2,3-diazabicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for (1R,4S)-7-propan-2-ylidene-2,3-diazabicyclo[2.2.1]hept-2-ene?
The canonical SMILES for (1R,4S)-7-propan-2-ylidene-2,3-diazabicyclo[2.2.1]hept-2-ene is CC(C)=C1[C@@H]2CC[C@H]1N=N2.
What is the InChIKey of (1R,4S)-7-propan-2-ylidene-2,3-diazabicyclo[2.2.1]hept-2-ene?
The InChIKey is KUJNXDNXJVMMFN-KNVOCYPGSA-N. The full InChI is InChI=1S/C8H12N2/c1-5(2)8-6-3-4-7(8)10-9-6/h6-7H,3-4H2,1-2H3/t6-,7+.
What are the key properties of (1R,4S)-7-propan-2-ylidene-2,3-diazabicyclo[2.2.1]hept-2-ene?
(1R,4S)-7-propan-2-ylidene-2,3-diazabicyclo[2.2.1]hept-2-ene has a molecular weight of 136.20 g/mol, XLogP of 2.32, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-7-propan-2-ylidene-2,3-diazabicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 10942492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).