N-[3-[(Z)-prop-1-enyl]cyclohepta-1,4,6-trien-1-yl]ethanimine

C12H15N — CID 142019218

IUPACN-[3-[(Z)-prop-1-enyl]cyclohepta-1,4,6-trien-1-yl]ethanimine
SMILESC/C=C\C1C=CC=CC(/N=C/C)=C1
InChIInChI=1S/C12H15N/c1-3-7-11-8-5-6-9-12(10-11)13-4-2/h3-11H,1-2H3/b7-3-,13-4+
InChIKeyBPZLLSATVKYNTH-UWNVVLRYSA-N
MW173.26 g/mol
LogP3.28
Rot. Bonds2

About N-[3-[(Z)-prop-1-enyl]cyclohepta-1,4,6-trien-1-yl]ethanimine

N-[3-[(Z)-prop-1-enyl]cyclohepta-1,4,6-trien-1-yl]ethanimine (PubChem CID 142019218) has the molecular formula C12H15N and a molecular weight of 173.26 g/mol. Its IUPAC name is N-[3-[(Z)-prop-1-enyl]cyclohepta-1,4,6-trien-1-yl]ethanimine.

Molecular Properties

Compound NameN-[3-[(Z)-prop-1-enyl]cyclohepta-1,4,6-trien-1-yl]ethanimine
PubChem CID142019218
Molecular FormulaC12H15N
Molecular Weight173.26 g/mol
Exact Mass173.12
IUPAC NameN-[3-[(Z)-prop-1-enyl]cyclohepta-1,4,6-trien-1-yl]ethanimine
SMILESC/C=C\C1C=CC=CC(/N=C/C)=C1
InChIInChI=1S/C12H15N/c1-3-7-11-8-5-6-9-12(10-11)13-4-2/h3-11H,1-2H3/b7-3-,13-4+
InChIKeyBPZLLSATVKYNTH-UWNVVLRYSA-N
XLogP3.28
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[1,2-dimethoxy-4-[(Z)-prop-1-enyl]cyclohexa-2,5-dien-1-yl] acetate
CID 155059235
N-cyclopenta-1,4-dien-1-ylethanimine
CID 123152583
N-cyclohexa-1,5-dien-1-ylethanimine
CID 123548682
5-ethylidene-6-methylcyclohexa-1,3-diene
CID 123649762
N-[2-(ethylideneamino)-3,6-bis[(Z)-prop-1-enyl]phenyl]ethanimine
CID 170194791
ethane;5-methyl-6-[(Z)-prop-1-enyl]cyclohexa-1,3-diene
CID 143831212
2,5-dimethyl-6-[(E)-prop-1-enyl]cyclohexa-1,3-diene
CID 142132615
3-methyl-2-[(Z)-prop-1-enyl]-2,3,3a,8a,9,9a-hexahydrobenzo[f][1]benzothiole
CID 174272739
(3-propa-1,2-dienylcyclohepta-2,4,6-trien-1-yl)methanimine
CID 137465920
N-[4,5,10-tris(ethylideneamino)phenanthren-1-yl]ethanimine
CID 89212590
bis(6-ethylidenecyclohexa-2,4-diene-1-carboxylic acid);hexanedioic acid
CID 70442974
3-methylcyclohepta-1,4,6-trien-1-ol
CID 18714791

Frequently Asked Questions

What is the IUPAC name of N-[3-[(Z)-prop-1-enyl]cyclohepta-1,4,6-trien-1-yl]ethanimine?
The IUPAC name of N-[3-[(Z)-prop-1-enyl]cyclohepta-1,4,6-trien-1-yl]ethanimine (CID 142019218) is N-[3-[(Z)-prop-1-enyl]cyclohepta-1,4,6-trien-1-yl]ethanimine.
What is the SMILES notation for N-[3-[(Z)-prop-1-enyl]cyclohepta-1,4,6-trien-1-yl]ethanimine?
The canonical SMILES for N-[3-[(Z)-prop-1-enyl]cyclohepta-1,4,6-trien-1-yl]ethanimine is C/C=C\C1C=CC=CC(/N=C/C)=C1.
What is the InChIKey of N-[3-[(Z)-prop-1-enyl]cyclohepta-1,4,6-trien-1-yl]ethanimine?
The InChIKey is BPZLLSATVKYNTH-UWNVVLRYSA-N. The full InChI is InChI=1S/C12H15N/c1-3-7-11-8-5-6-9-12(10-11)13-4-2/h3-11H,1-2H3/b7-3-,13-4+.
What are the key properties of N-[3-[(Z)-prop-1-enyl]cyclohepta-1,4,6-trien-1-yl]ethanimine?
N-[3-[(Z)-prop-1-enyl]cyclohepta-1,4,6-trien-1-yl]ethanimine has a molecular weight of 173.26 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(Z)-prop-1-enyl]cyclohepta-1,4,6-trien-1-yl]ethanimine is sourced from PubChem (CID 142019218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).