N-[(Z)-1-(4H-azepin-7-yl)but-1-enyl]prop-2-en-1-imine

C13H16N2 — CID 138526055

IUPACN-[(Z)-1-(4H-azepin-7-yl)but-1-enyl]prop-2-en-1-imine
SMILESC=C/C=N/C(=C\CC)C1=NC=CCC=C1
InChIInChI=1S/C13H16N2/c1-3-8-12(14-10-4-2)13-9-6-5-7-11-15-13/h4,6-11H,2-3,5H2,1H3/b12-8-,14-10+
InChIKeyQENULUUYYKMVJW-GZJNHUFVSA-N
MW200.28 g/mol
LogP3.45
Rot. Bonds4

About N-[(Z)-1-(4H-azepin-7-yl)but-1-enyl]prop-2-en-1-imine

N-[(Z)-1-(4H-azepin-7-yl)but-1-enyl]prop-2-en-1-imine (PubChem CID 138526055) has the molecular formula C13H16N2 and a molecular weight of 200.28 g/mol. Its IUPAC name is N-[(Z)-1-(4H-azepin-7-yl)but-1-enyl]prop-2-en-1-imine.

Molecular Properties

Compound NameN-[(Z)-1-(4H-azepin-7-yl)but-1-enyl]prop-2-en-1-imine
PubChem CID138526055
Molecular FormulaC13H16N2
Molecular Weight200.28 g/mol
Exact Mass200.13
IUPAC NameN-[(Z)-1-(4H-azepin-7-yl)but-1-enyl]prop-2-en-1-imine
SMILESC=C/C=N/C(=C\CC)C1=NC=CCC=C1
InChIInChI=1S/C13H16N2/c1-3-8-12(14-10-4-2)13-9-6-5-7-11-15-13/h4,6-11H,2-3,5H2,1H3/b12-8-,14-10+
InChIKeyQENULUUYYKMVJW-GZJNHUFVSA-N
XLogP3.45
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-methyl-4H-azepine
CID 23594837
(2E)-2-ethylidene-N-methylpyridin-3-imine
CID 68010674
(E)-N-[(Z)-1-(4-methyl-2,3-dihydropyridin-6-yl)prop-1-enyl]but-2-en-1-imine
CID 71158073
2-ethylidene-N-methylpyridin-3-imine
CID 77385875
5,7-dimethyl-2H-1,4-diazepine
CID 89171243
2-methyl-4H-azepine
CID 89211342
N-[(Z)-pent-2-en-2-yl]prop-2-en-1-imine
CID 89294937
(E)-N-[(Z)-prop-1-enyl]pent-2-en-1-imine
CID 89351795
(Z)-N-ethenylhex-3-en-2-imine
CID 89652457
5-propan-2-yl-2H-1,4-diazepine
CID 91005405
1-(4H-azepin-7-yl)-3-methyl-N-prop-1-enylbut-2-en-1-imine
CID 91242369
(Z)-N-[(E)-pent-2-en-2-yl]but-2-en-1-imine
CID 117656036

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(4H-azepin-7-yl)but-1-enyl]prop-2-en-1-imine?
The IUPAC name of N-[(Z)-1-(4H-azepin-7-yl)but-1-enyl]prop-2-en-1-imine (CID 138526055) is N-[(Z)-1-(4H-azepin-7-yl)but-1-enyl]prop-2-en-1-imine.
What is the SMILES notation for N-[(Z)-1-(4H-azepin-7-yl)but-1-enyl]prop-2-en-1-imine?
The canonical SMILES for N-[(Z)-1-(4H-azepin-7-yl)but-1-enyl]prop-2-en-1-imine is C=C/C=N/C(=C\CC)C1=NC=CCC=C1.
What is the InChIKey of N-[(Z)-1-(4H-azepin-7-yl)but-1-enyl]prop-2-en-1-imine?
The InChIKey is QENULUUYYKMVJW-GZJNHUFVSA-N. The full InChI is InChI=1S/C13H16N2/c1-3-8-12(14-10-4-2)13-9-6-5-7-11-15-13/h4,6-11H,2-3,5H2,1H3/b12-8-,14-10+.
What are the key properties of N-[(Z)-1-(4H-azepin-7-yl)but-1-enyl]prop-2-en-1-imine?
N-[(Z)-1-(4H-azepin-7-yl)but-1-enyl]prop-2-en-1-imine has a molecular weight of 200.28 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(4H-azepin-7-yl)but-1-enyl]prop-2-en-1-imine is sourced from PubChem (CID 138526055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).