2-(1-cyclohepta-1,3,5-trien-1-yl-2-methylprop-1-enyl)-1-methylideneguanidine

C13H17N3 — CID 142258044

IUPAC2-(1-cyclohepta-1,3,5-trien-1-yl-2-methylprop-1-enyl)-1-methylideneguanidine
SMILESC=N/C(N)=N\C(C1=CC=CC=CC1)=C(C)C
InChIInChI=1S/C13H17N3/c1-10(2)12(16-13(14)15-3)11-8-6-4-5-7-9-11/h4-8H,3,9H2,1-2H3,(H2,14,16)
InChIKeyQVBQAEJUMDEFJG-UHFFFAOYSA-N
MW215.30 g/mol
LogP2.74
Rot. Bonds2

About 2-(1-cyclohepta-1,3,5-trien-1-yl-2-methylprop-1-enyl)-1-methylideneguanidine

2-(1-cyclohepta-1,3,5-trien-1-yl-2-methylprop-1-enyl)-1-methylideneguanidine (PubChem CID 142258044) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is 2-(1-cyclohepta-1,3,5-trien-1-yl-2-methylprop-1-enyl)-1-methylideneguanidine.

Molecular Properties

Compound Name2-(1-cyclohepta-1,3,5-trien-1-yl-2-methylprop-1-enyl)-1-methylideneguanidine
PubChem CID142258044
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC Name2-(1-cyclohepta-1,3,5-trien-1-yl-2-methylprop-1-enyl)-1-methylideneguanidine
SMILESC=N/C(N)=N\C(C1=CC=CC=CC1)=C(C)C
InChIInChI=1S/C13H17N3/c1-10(2)12(16-13(14)15-3)11-8-6-4-5-7-9-11/h4-8H,3,9H2,1-2H3,(H2,14,16)
InChIKeyQVBQAEJUMDEFJG-UHFFFAOYSA-N
XLogP2.74
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[(2E,4Z)-3-ethenylhepta-2,4-dien-2-yl]methanimidamide
CID 88262945
2-[(3Z)-4-ethyl-2-methylhexa-3,5-dien-3-yl]guanidine
CID 89149541
2-[(Z)-3-ethenylhex-2-en-2-yl]guanidine
CID 89938679
N-methylidene-N'-(3-methylocta-1,3,5-trien-2-yl)methanimidamide
CID 123986247
(5E)-5-(3-methylbut-2-enylidene)-7-methylidene-1,3-diazepin-4-amine
CID 126599083
N'-[(Z)-3-methyl-4-methylidenehex-2-en-2-yl]methanimidamide
CID 139294854
N'-[(3E,5Z)-5-ethenylocta-1,3,5,7-tetraen-4-yl]methanimidamide
CID 139406245
N'-[7,9-dimethyl-6-[(Z)-prop-1-enyl]-8H-benzo[7]annulen-5-yl]methanimidamide
CID 139566296
2-[[(5Z)-5-ethylidenecyclohepta-1,6-dien-1-yl]methyl]guanidine
CID 142843945
N-(aminomethylidene)-N'-(4-methylcyclohepta-1,3,6-trien-1-yl)methanimidamide
CID 143217353
ethane;N'-[(3Z)-3-ethyl-5-methylhexa-1,3,5-trien-2-yl]methanimidamide
CID 143256173
ethane;N'-[(3E,5Z)-5-ethenyl-7-methylocta-3,5,7-trien-4-yl]methanimidamide
CID 143256311

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclohepta-1,3,5-trien-1-yl-2-methylprop-1-enyl)-1-methylideneguanidine?
The IUPAC name of 2-(1-cyclohepta-1,3,5-trien-1-yl-2-methylprop-1-enyl)-1-methylideneguanidine (CID 142258044) is 2-(1-cyclohepta-1,3,5-trien-1-yl-2-methylprop-1-enyl)-1-methylideneguanidine.
What is the SMILES notation for 2-(1-cyclohepta-1,3,5-trien-1-yl-2-methylprop-1-enyl)-1-methylideneguanidine?
The canonical SMILES for 2-(1-cyclohepta-1,3,5-trien-1-yl-2-methylprop-1-enyl)-1-methylideneguanidine is C=N/C(N)=N\C(C1=CC=CC=CC1)=C(C)C.
What is the InChIKey of 2-(1-cyclohepta-1,3,5-trien-1-yl-2-methylprop-1-enyl)-1-methylideneguanidine?
The InChIKey is QVBQAEJUMDEFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3/c1-10(2)12(16-13(14)15-3)11-8-6-4-5-7-9-11/h4-8H,3,9H2,1-2H3,(H2,14,16).
What are the key properties of 2-(1-cyclohepta-1,3,5-trien-1-yl-2-methylprop-1-enyl)-1-methylideneguanidine?
2-(1-cyclohepta-1,3,5-trien-1-yl-2-methylprop-1-enyl)-1-methylideneguanidine has a molecular weight of 215.30 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclohepta-1,3,5-trien-1-yl-2-methylprop-1-enyl)-1-methylideneguanidine is sourced from PubChem (CID 142258044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).