N-methylhepta-1,4,6-trien-3-imine

C8H11N — CID 123514110

IUPACN-methylhepta-1,4,6-trien-3-imine
SMILESC=CC=C/C(C=C)=N/C
InChIInChI=1S/C8H11N/c1-4-6-7-8(5-2)9-3/h4-7H,1-2H2,3H3/b7-6?,9-8+
InChIKeyOGFMNBPUGUWLSF-ANYPYVPJSA-N
MW121.18 g/mol
LogP1.99
Rot. Bonds3

About N-methylhepta-1,4,6-trien-3-imine

N-methylhepta-1,4,6-trien-3-imine (PubChem CID 123514110) has the molecular formula C8H11N and a molecular weight of 121.18 g/mol. Its IUPAC name is N-methylhepta-1,4,6-trien-3-imine.

Molecular Properties

Compound NameN-methylhepta-1,4,6-trien-3-imine
PubChem CID123514110
Molecular FormulaC8H11N
Molecular Weight121.18 g/mol
Exact Mass121.09
IUPAC NameN-methylhepta-1,4,6-trien-3-imine
SMILESC=CC=C/C(C=C)=N/C
InChIInChI=1S/C8H11N/c1-4-6-7-8(5-2)9-3/h4-7H,1-2H2,3H3/b7-6?,9-8+
InChIKeyOGFMNBPUGUWLSF-ANYPYVPJSA-N
XLogP1.99
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.18
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 21672374
(2R)-2,7-dimethyl-2H-azepine
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Dimethyl-(4-methylidenecyclohexa-2,5-dien-1-ylidene)azanium
CID 18457916
Dimethyl 1,4-benzoquinone diimine
CID 18730289
(3E)-N-methyl-4-(trifluoromethyl)hexa-3,5-dien-2-imine
CID 123905830
(3E)-1,1,1-trifluoro-N,4-dimethylhexa-3,5-dien-2-imine
CID 130256677
4-fluoro-7-methyl-2H-azepine
CID 131982638
(3Z)-1,1,1-trifluoro-N,5-dimethylhexa-3,5-dien-2-imine
CID 137506692
(3Z)-N-methyl-5-(trifluoromethyl)hexa-3,5-dien-2-imine
CID 141939133
(3Z,5E)-1,1,1-trifluoro-N-methylhepta-3,5-dien-2-imine
CID 142438463
2-Fluoro-2,7-dimethylazepine
CID 144270478
(3Z,5E)-5-fluoro-N-[(Z)-prop-1-enyl]hepta-3,5-dien-2-imine
CID 144296874

Frequently Asked Questions

What is the IUPAC name of N-methylhepta-1,4,6-trien-3-imine?
The IUPAC name of N-methylhepta-1,4,6-trien-3-imine (CID 123514110) is N-methylhepta-1,4,6-trien-3-imine.
What is the SMILES notation for N-methylhepta-1,4,6-trien-3-imine?
The canonical SMILES for N-methylhepta-1,4,6-trien-3-imine is C=CC=C/C(C=C)=N/C.
What is the InChIKey of N-methylhepta-1,4,6-trien-3-imine?
The InChIKey is OGFMNBPUGUWLSF-ANYPYVPJSA-N. The full InChI is InChI=1S/C8H11N/c1-4-6-7-8(5-2)9-3/h4-7H,1-2H2,3H3/b7-6?,9-8+.
What are the key properties of N-methylhepta-1,4,6-trien-3-imine?
N-methylhepta-1,4,6-trien-3-imine has a molecular weight of 121.18 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylhepta-1,4,6-trien-3-imine is sourced from PubChem (CID 123514110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).