N-[(1Z)-1-(2-methylidene-4H-azepin-3-ylidene)ethyl]propan-2-imine

C12H16N2 — CID 91235452

IUPACN-[(1Z)-1-(2-methylidene-4H-azepin-3-ylidene)ethyl]propan-2-imine
SMILESC=C1N=CC=CC/C1=C(\C)N=C(C)C
InChIInChI=1S/C12H16N2/c1-9(2)14-11(4)12-7-5-6-8-13-10(12)3/h5-6,8H,3,7H2,1-2,4H3/b12-11-
InChIKeyZTQJTWGPGRDHTN-QXMHVHEDSA-N
MW188.27 g/mol
LogP3.29
Rot. Bonds1

About N-[(1Z)-1-(2-methylidene-4H-azepin-3-ylidene)ethyl]propan-2-imine

N-[(1Z)-1-(2-methylidene-4H-azepin-3-ylidene)ethyl]propan-2-imine (PubChem CID 91235452) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is N-[(1Z)-1-(2-methylidene-4H-azepin-3-ylidene)ethyl]propan-2-imine.

Molecular Properties

Compound NameN-[(1Z)-1-(2-methylidene-4H-azepin-3-ylidene)ethyl]propan-2-imine
PubChem CID91235452
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC NameN-[(1Z)-1-(2-methylidene-4H-azepin-3-ylidene)ethyl]propan-2-imine
SMILESC=C1N=CC=CC/C1=C(\C)N=C(C)C
InChIInChI=1S/C12H16N2/c1-9(2)14-11(4)12-7-5-6-8-13-10(12)3/h5-6,8H,3,7H2,1-2,4H3/b12-11-
InChIKeyZTQJTWGPGRDHTN-QXMHVHEDSA-N
XLogP3.29
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 53.29
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

Pyrrolobenzazepine
CID 88072644
Methylazepino indole
CID 129789857
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CID 135278113
1-(2H-azepin-3-yl)-3-[(2Z,4Z)-2-(1-fluoroethyl)hepta-2,4,6-trienyl]iminobut-1-en-1-amine
CID 173690463
Methyldiazepinoindole
CID 129801400
Methylenedibenzoazepine
CID 129872675
1,2-Dihydroazepino[4,5-b]indole
CID 137797120
(2E)-2-[(E)-3-fluorobut-2-enylidene]-4-methylideneazepine
CID 143372540
(5Z)-8,15-diazatetracyclo[8.5.1.03,14.04,11]hexadeca-1,3,5,8,10,12,14-heptaene
CID 23049991
N-(6-propylidenecyclohexa-1,3-dien-1-yl)propan-1-imine
CID 53831115
8,15-Diazatetracyclo[8.5.1.03,14.04,11]hexadeca-1,3,5,8,10,12,14-heptaene
CID 56982993
(E)-N-[(Z)-1-(4-methyl-2,3-dihydropyridin-6-yl)prop-1-enyl]but-2-en-1-imine
CID 71158073

Frequently Asked Questions

What is the IUPAC name of N-[(1Z)-1-(2-methylidene-4H-azepin-3-ylidene)ethyl]propan-2-imine?
The IUPAC name of N-[(1Z)-1-(2-methylidene-4H-azepin-3-ylidene)ethyl]propan-2-imine (CID 91235452) is N-[(1Z)-1-(2-methylidene-4H-azepin-3-ylidene)ethyl]propan-2-imine.
What is the SMILES notation for N-[(1Z)-1-(2-methylidene-4H-azepin-3-ylidene)ethyl]propan-2-imine?
The canonical SMILES for N-[(1Z)-1-(2-methylidene-4H-azepin-3-ylidene)ethyl]propan-2-imine is C=C1N=CC=CC/C1=C(\C)N=C(C)C.
What is the InChIKey of N-[(1Z)-1-(2-methylidene-4H-azepin-3-ylidene)ethyl]propan-2-imine?
The InChIKey is ZTQJTWGPGRDHTN-QXMHVHEDSA-N. The full InChI is InChI=1S/C12H16N2/c1-9(2)14-11(4)12-7-5-6-8-13-10(12)3/h5-6,8H,3,7H2,1-2,4H3/b12-11-.
What are the key properties of N-[(1Z)-1-(2-methylidene-4H-azepin-3-ylidene)ethyl]propan-2-imine?
N-[(1Z)-1-(2-methylidene-4H-azepin-3-ylidene)ethyl]propan-2-imine has a molecular weight of 188.27 g/mol, XLogP of 3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z)-1-(2-methylidene-4H-azepin-3-ylidene)ethyl]propan-2-imine is sourced from PubChem (CID 91235452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).