(3-propa-1,2-dienylcyclohepta-2,4,6-trien-1-yl)methanimine

C11H11N — CID 137465920

IUPAC(3-propa-1,2-dienylcyclohepta-2,4,6-trien-1-yl)methanimine
SMILES[H]/N=C/C1C=CC=CC(C=C=C)=C1
InChIInChI=1S/C11H11N/c1-2-5-10-6-3-4-7-11(8-10)9-12/h3-9,11-12H,1H2/b12-9+
InChIKeyBPTMDDIIWRDUSK-FMIVXFBMSA-N
MW157.22 g/mol
LogP2.65
Rot. Bonds2

About (3-propa-1,2-dienylcyclohepta-2,4,6-trien-1-yl)methanimine

(3-propa-1,2-dienylcyclohepta-2,4,6-trien-1-yl)methanimine (PubChem CID 137465920) has the molecular formula C11H11N and a molecular weight of 157.22 g/mol. Its IUPAC name is (3-propa-1,2-dienylcyclohepta-2,4,6-trien-1-yl)methanimine.

Molecular Properties

Compound Name(3-propa-1,2-dienylcyclohepta-2,4,6-trien-1-yl)methanimine
PubChem CID137465920
Molecular FormulaC11H11N
Molecular Weight157.22 g/mol
Exact Mass157.09
IUPAC Name(3-propa-1,2-dienylcyclohepta-2,4,6-trien-1-yl)methanimine
SMILES[H]/N=C/C1C=CC=CC(C=C=C)=C1
InChIInChI=1S/C11H11N/c1-2-5-10-6-3-4-7-11(8-10)9-12/h3-9,11-12H,1H2/b12-9+
InChIKeyBPTMDDIIWRDUSK-FMIVXFBMSA-N
XLogP2.65
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.22
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-propa-1,2-dienylcyclohepta-2,4,6-trien-1-yl)methanimine?
The IUPAC name of (3-propa-1,2-dienylcyclohepta-2,4,6-trien-1-yl)methanimine (CID 137465920) is (3-propa-1,2-dienylcyclohepta-2,4,6-trien-1-yl)methanimine.
What is the SMILES notation for (3-propa-1,2-dienylcyclohepta-2,4,6-trien-1-yl)methanimine?
The canonical SMILES for (3-propa-1,2-dienylcyclohepta-2,4,6-trien-1-yl)methanimine is [H]/N=C/C1C=CC=CC(C=C=C)=C1.
What is the InChIKey of (3-propa-1,2-dienylcyclohepta-2,4,6-trien-1-yl)methanimine?
The InChIKey is BPTMDDIIWRDUSK-FMIVXFBMSA-N. The full InChI is InChI=1S/C11H11N/c1-2-5-10-6-3-4-7-11(8-10)9-12/h3-9,11-12H,1H2/b12-9+.
What are the key properties of (3-propa-1,2-dienylcyclohepta-2,4,6-trien-1-yl)methanimine?
(3-propa-1,2-dienylcyclohepta-2,4,6-trien-1-yl)methanimine has a molecular weight of 157.22 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-propa-1,2-dienylcyclohepta-2,4,6-trien-1-yl)methanimine is sourced from PubChem (CID 137465920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).