(5Z)-5-(3-methylbut-2-enylidene)-7-azabicyclo[4.1.0]hepta-1,3,6-trien-3-amine

C11H12N2 — CID 90397922

IUPAC(5Z)-5-(3-methylbut-2-enylidene)-7-azabicyclo[4.1.0]hepta-1,3,6-trien-3-amine
SMILESCC(C)=C/C=c1/cc(N)cc2c1=N2
InChIInChI=1S/C11H12N2/c1-7(2)3-4-8-5-9(12)6-10-11(8)13-10/h3-6H,12H2,1-2H3/b8-4-
InChIKeyRWTDGSFAOPADRY-YWEYNIOJSA-N
MW172.23 g/mol
LogP1.28
Rot. Bonds1

About (5Z)-5-(3-methylbut-2-enylidene)-7-azabicyclo[4.1.0]hepta-1,3,6-trien-3-amine

(5Z)-5-(3-methylbut-2-enylidene)-7-azabicyclo[4.1.0]hepta-1,3,6-trien-3-amine (PubChem CID 90397922) has the molecular formula C11H12N2 and a molecular weight of 172.23 g/mol. Its IUPAC name is (5Z)-5-(3-methylbut-2-enylidene)-7-azabicyclo[4.1.0]hepta-1,3,6-trien-3-amine.

Molecular Properties

Compound Name(5Z)-5-(3-methylbut-2-enylidene)-7-azabicyclo[4.1.0]hepta-1,3,6-trien-3-amine
PubChem CID90397922
Molecular FormulaC11H12N2
Molecular Weight172.23 g/mol
Exact Mass172.10
IUPAC Name(5Z)-5-(3-methylbut-2-enylidene)-7-azabicyclo[4.1.0]hepta-1,3,6-trien-3-amine
SMILESCC(C)=C/C=c1/cc(N)cc2c1=N2
InChIInChI=1S/C11H12N2/c1-7(2)3-4-8-5-9(12)6-10-11(8)13-10/h3-6H,12H2,1-2H3/b8-4-
InChIKeyRWTDGSFAOPADRY-YWEYNIOJSA-N
XLogP1.28
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(3-methylbut-2-enylidene)-7-azabicyclo[4.1.0]hepta-1,3,6-trien-3-amine?
The IUPAC name of (5Z)-5-(3-methylbut-2-enylidene)-7-azabicyclo[4.1.0]hepta-1,3,6-trien-3-amine (CID 90397922) is (5Z)-5-(3-methylbut-2-enylidene)-7-azabicyclo[4.1.0]hepta-1,3,6-trien-3-amine.
What is the SMILES notation for (5Z)-5-(3-methylbut-2-enylidene)-7-azabicyclo[4.1.0]hepta-1,3,6-trien-3-amine?
The canonical SMILES for (5Z)-5-(3-methylbut-2-enylidene)-7-azabicyclo[4.1.0]hepta-1,3,6-trien-3-amine is CC(C)=C/C=c1/cc(N)cc2c1=N2.
What is the InChIKey of (5Z)-5-(3-methylbut-2-enylidene)-7-azabicyclo[4.1.0]hepta-1,3,6-trien-3-amine?
The InChIKey is RWTDGSFAOPADRY-YWEYNIOJSA-N. The full InChI is InChI=1S/C11H12N2/c1-7(2)3-4-8-5-9(12)6-10-11(8)13-10/h3-6H,12H2,1-2H3/b8-4-.
What are the key properties of (5Z)-5-(3-methylbut-2-enylidene)-7-azabicyclo[4.1.0]hepta-1,3,6-trien-3-amine?
(5Z)-5-(3-methylbut-2-enylidene)-7-azabicyclo[4.1.0]hepta-1,3,6-trien-3-amine has a molecular weight of 172.23 g/mol, XLogP of 1.28, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(3-methylbut-2-enylidene)-7-azabicyclo[4.1.0]hepta-1,3,6-trien-3-amine is sourced from PubChem (CID 90397922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).