cyclohexa-3,5-diene-1,2-diimine;(1E,3Z,5Z)-hepta-1,3,5-trien-1-amine

C13H17N3 — CID 143547651

IUPACcyclohexa-3,5-diene-1,2-diimine;(1E,3Z,5Z)-hepta-1,3,5-trien-1-amine
SMILESC/C=C\C=C/C=C/N.[H]/N=C1\C=CC=C\C1=N/[H]
InChIInChI=1S/C7H11N.C6H6N2/c1-2-3-4-5-6-7-8;7-5-3-1-2-4-6(5)8/h2-7H,8H2,1H3;1-4,7-8H/b3-2-,5-4-,7-6+;7-5+,8-6+
InChIKeyYNZXHSVWIBZQHL-YTYVHJDSSA-N
MW215.30 g/mol
LogP2.74
Rot. Bonds2

About cyclohexa-3,5-diene-1,2-diimine;(1E,3Z,5Z)-hepta-1,3,5-trien-1-amine

cyclohexa-3,5-diene-1,2-diimine;(1E,3Z,5Z)-hepta-1,3,5-trien-1-amine (PubChem CID 143547651) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is cyclohexa-3,5-diene-1,2-diimine;(1E,3Z,5Z)-hepta-1,3,5-trien-1-amine.

Molecular Properties

Compound Namecyclohexa-3,5-diene-1,2-diimine;(1E,3Z,5Z)-hepta-1,3,5-trien-1-amine
PubChem CID143547651
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC Namecyclohexa-3,5-diene-1,2-diimine;(1E,3Z,5Z)-hepta-1,3,5-trien-1-amine
SMILESC/C=C\C=C/C=C/N.[H]/N=C1\C=CC=C\C1=N/[H]
InChIInChI=1S/C7H11N.C6H6N2/c1-2-3-4-5-6-7-8;7-5-3-1-2-4-6(5)8/h2-7H,8H2,1H3;1-4,7-8H/b3-2-,5-4-,7-6+;7-5+,8-6+
InChIKeyYNZXHSVWIBZQHL-YTYVHJDSSA-N
XLogP2.74
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(1E,3Z,5Z)-hepta-1,3,5-trien-1-amine
CID 89016465
hexa-2,4-dien-1-imine
CID 86115777
(6Z)-6-[(ethylideneamino)methylidene]cyclohexa-2,4-dien-1-imine
CID 145330530
(1Z,3E,5E,7Z,9Z,11E)-7-methyltrideca-1,3,5,7,9,11-hexaen-1-amine
CID 145412761
ethane;(2Z,4E)-hexa-2,4-dien-1-imine
CID 143495336
(6E)-6-(1-chloroprop-2-enylidene)cyclohexa-2,4-dien-1-imine
CID 89086016
methane;(2E,4Z,6E)-octa-2,4,6-triene
CID 176713447
(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)-[2-(trimethylazaniumyl)ethoxy]methanolate;hydroiodide
CID 138398554
2-[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)methyl]prop-2-enamide
CID 144575393
(4E)-hexa-2,4-diene
CID 22435466
6-sulfonylcyclohexa-2,4-dien-1-imine
CID 141423215
(1Z)-1-cyclohepta-1,3,5-trien-1-yl-1-(6-iminocyclohexa-2,4-dien-1-ylidene)-N,N-dimethylmethanamine
CID 145302815

Frequently Asked Questions

What is the IUPAC name of cyclohexa-3,5-diene-1,2-diimine;(1E,3Z,5Z)-hepta-1,3,5-trien-1-amine?
The IUPAC name of cyclohexa-3,5-diene-1,2-diimine;(1E,3Z,5Z)-hepta-1,3,5-trien-1-amine (CID 143547651) is cyclohexa-3,5-diene-1,2-diimine;(1E,3Z,5Z)-hepta-1,3,5-trien-1-amine.
What is the SMILES notation for cyclohexa-3,5-diene-1,2-diimine;(1E,3Z,5Z)-hepta-1,3,5-trien-1-amine?
The canonical SMILES for cyclohexa-3,5-diene-1,2-diimine;(1E,3Z,5Z)-hepta-1,3,5-trien-1-amine is C/C=C\C=C/C=C/N.[H]/N=C1\C=CC=C\C1=N/[H].
What is the InChIKey of cyclohexa-3,5-diene-1,2-diimine;(1E,3Z,5Z)-hepta-1,3,5-trien-1-amine?
The InChIKey is YNZXHSVWIBZQHL-YTYVHJDSSA-N. The full InChI is InChI=1S/C7H11N.C6H6N2/c1-2-3-4-5-6-7-8;7-5-3-1-2-4-6(5)8/h2-7H,8H2,1H3;1-4,7-8H/b3-2-,5-4-,7-6+;7-5+,8-6+.
What are the key properties of cyclohexa-3,5-diene-1,2-diimine;(1E,3Z,5Z)-hepta-1,3,5-trien-1-amine?
cyclohexa-3,5-diene-1,2-diimine;(1E,3Z,5Z)-hepta-1,3,5-trien-1-amine has a molecular weight of 215.30 g/mol, XLogP of 2.74, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-3,5-diene-1,2-diimine;(1E,3Z,5Z)-hepta-1,3,5-trien-1-amine is sourced from PubChem (CID 143547651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).