2,4-dimethyl-3-prop-1-enyl-1-azacyclohepta-1,3,5,6-tetraene

C11H13N — CID 123514901

IUPAC2,4-dimethyl-3-prop-1-enyl-1-azacyclohepta-1,3,5,6-tetraene
SMILESCC=CC1=C(C)C=C=CN=C1C
InChIInChI=1S/C11H13N/c1-4-6-11-9(2)7-5-8-12-10(11)3/h4,6-8H,1-3H3
InChIKeyQIQPIPSONYJIEN-UHFFFAOYSA-N
MW159.23 g/mol
LogP3.02
Rot. Bonds1

About 2,4-dimethyl-3-prop-1-enyl-1-azacyclohepta-1,3,5,6-tetraene

2,4-dimethyl-3-prop-1-enyl-1-azacyclohepta-1,3,5,6-tetraene (PubChem CID 123514901) has the molecular formula C11H13N and a molecular weight of 159.23 g/mol. Its IUPAC name is 2,4-dimethyl-3-prop-1-enyl-1-azacyclohepta-1,3,5,6-tetraene.

Molecular Properties

Compound Name2,4-dimethyl-3-prop-1-enyl-1-azacyclohepta-1,3,5,6-tetraene
PubChem CID123514901
Molecular FormulaC11H13N
Molecular Weight159.23 g/mol
Exact Mass159.10
IUPAC Name2,4-dimethyl-3-prop-1-enyl-1-azacyclohepta-1,3,5,6-tetraene
SMILESCC=CC1=C(C)C=C=CN=C1C
InChIInChI=1S/C11H13N/c1-4-6-11-9(2)7-5-8-12-10(11)3/h4,6-8H,1-3H3
InChIKeyQIQPIPSONYJIEN-UHFFFAOYSA-N
XLogP3.02
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-3-prop-1-enyl-1-azacyclohepta-1,3,5,6-tetraene?
The IUPAC name of 2,4-dimethyl-3-prop-1-enyl-1-azacyclohepta-1,3,5,6-tetraene (CID 123514901) is 2,4-dimethyl-3-prop-1-enyl-1-azacyclohepta-1,3,5,6-tetraene.
What is the SMILES notation for 2,4-dimethyl-3-prop-1-enyl-1-azacyclohepta-1,3,5,6-tetraene?
The canonical SMILES for 2,4-dimethyl-3-prop-1-enyl-1-azacyclohepta-1,3,5,6-tetraene is CC=CC1=C(C)C=C=CN=C1C.
What is the InChIKey of 2,4-dimethyl-3-prop-1-enyl-1-azacyclohepta-1,3,5,6-tetraene?
The InChIKey is QIQPIPSONYJIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N/c1-4-6-11-9(2)7-5-8-12-10(11)3/h4,6-8H,1-3H3.
What are the key properties of 2,4-dimethyl-3-prop-1-enyl-1-azacyclohepta-1,3,5,6-tetraene?
2,4-dimethyl-3-prop-1-enyl-1-azacyclohepta-1,3,5,6-tetraene has a molecular weight of 159.23 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-3-prop-1-enyl-1-azacyclohepta-1,3,5,6-tetraene is sourced from PubChem (CID 123514901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).