N-[(5E,7Z)-6-methyl-9-methylidene-4H-1,3-diazecin-5-yl]prop-2-en-1-imine

C13H15N3 — CID 130294571

IUPACN-[(5E,7Z)-6-methyl-9-methylidene-4H-1,3-diazecin-5-yl]prop-2-en-1-imine
SMILESC=C/C=N/C1=C(C)/C=C\C(=C)/C=N\C=N/C1
InChIInChI=1S/C13H15N3/c1-4-7-16-13-9-15-10-14-8-11(2)5-6-12(13)3/h4-8,10H,1-2,9H2,3H3/b6-5-,13-12+,14-8-,15-10-,16-7+
InChIKeyATORWDHAYOIJLO-OTOYMXPNSA-N
MW213.28 g/mol
LogP2.74
Rot. Bonds2

About N-[(5E,7Z)-6-methyl-9-methylidene-4H-1,3-diazecin-5-yl]prop-2-en-1-imine

N-[(5E,7Z)-6-methyl-9-methylidene-4H-1,3-diazecin-5-yl]prop-2-en-1-imine (PubChem CID 130294571) has the molecular formula C13H15N3 and a molecular weight of 213.28 g/mol. Its IUPAC name is N-[(5E,7Z)-6-methyl-9-methylidene-4H-1,3-diazecin-5-yl]prop-2-en-1-imine.

Molecular Properties

Compound NameN-[(5E,7Z)-6-methyl-9-methylidene-4H-1,3-diazecin-5-yl]prop-2-en-1-imine
PubChem CID130294571
Molecular FormulaC13H15N3
Molecular Weight213.28 g/mol
Exact Mass213.13
IUPAC NameN-[(5E,7Z)-6-methyl-9-methylidene-4H-1,3-diazecin-5-yl]prop-2-en-1-imine
SMILESC=C/C=N/C1=C(C)/C=C\C(=C)/C=N\C=N/C1
InChIInChI=1S/C13H15N3/c1-4-7-16-13-9-15-10-14-8-11(2)5-6-12(13)3/h4-8,10H,1-2,9H2,3H3/b6-5-,13-12+,14-8-,15-10-,16-7+
InChIKeyATORWDHAYOIJLO-OTOYMXPNSA-N
XLogP2.74
TPSA37.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(5E,7Z)-6-methyl-9-methylidene-4H-1,3-diazecin-5-yl]prop-2-en-1-imine with MolForge

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Related Compounds

(3Z)-3-ethylidene-N-methylpyridin-2-imine
CID 68010675
6,6-Dimethylcyclohepta[d]pyrimidine
CID 70316666
8H-quinazolin-8-ide;rhodium
CID 88955705
6-methyl-6H-cyclohepta[d]pyrimidine
CID 89129896
(4E,5E)-4,5-di(ethylidene)pyrimidine
CID 89264943
(5E)-5-[(Z)-but-2-enylidene]-4-propan-2-ylidenepyrimidine
CID 89385025
5-Ethylidene-4-(2-methylbut-2-enylidene)pyrimidine
CID 90709637
N-[(3Z,5Z)-2-methyl-4-(methylideneamino)octa-1,3,5,7-tetraen-3-yl]propan-1-imine
CID 90973145
2,3-Dimethylidene-1,8-naphthyridine
CID 91183051
(4E,5E)-4-ethylidene-5-prop-2-enylidenepyrimidine
CID 117650593
5-but-2-enylidene-4-methyl-4H-pyrimidine
CID 123720032
4,5-Di(ethylidene)pyrimidine
CID 123777502

Frequently Asked Questions

What is the IUPAC name of N-[(5E,7Z)-6-methyl-9-methylidene-4H-1,3-diazecin-5-yl]prop-2-en-1-imine?
The IUPAC name of N-[(5E,7Z)-6-methyl-9-methylidene-4H-1,3-diazecin-5-yl]prop-2-en-1-imine (CID 130294571) is N-[(5E,7Z)-6-methyl-9-methylidene-4H-1,3-diazecin-5-yl]prop-2-en-1-imine.
What is the SMILES notation for N-[(5E,7Z)-6-methyl-9-methylidene-4H-1,3-diazecin-5-yl]prop-2-en-1-imine?
The canonical SMILES for N-[(5E,7Z)-6-methyl-9-methylidene-4H-1,3-diazecin-5-yl]prop-2-en-1-imine is C=C/C=N/C1=C(C)/C=C\C(=C)/C=N\C=N/C1.
What is the InChIKey of N-[(5E,7Z)-6-methyl-9-methylidene-4H-1,3-diazecin-5-yl]prop-2-en-1-imine?
The InChIKey is ATORWDHAYOIJLO-OTOYMXPNSA-N. The full InChI is InChI=1S/C13H15N3/c1-4-7-16-13-9-15-10-14-8-11(2)5-6-12(13)3/h4-8,10H,1-2,9H2,3H3/b6-5-,13-12+,14-8-,15-10-,16-7+.
What are the key properties of N-[(5E,7Z)-6-methyl-9-methylidene-4H-1,3-diazecin-5-yl]prop-2-en-1-imine?
N-[(5E,7Z)-6-methyl-9-methylidene-4H-1,3-diazecin-5-yl]prop-2-en-1-imine has a molecular weight of 213.28 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5E,7Z)-6-methyl-9-methylidene-4H-1,3-diazecin-5-yl]prop-2-en-1-imine is sourced from PubChem (CID 130294571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).