(E)-3-(3H-azepin-7-yl)-N-methylprop-2-en-1-imine

C10H12N2 — CID 123362647

IUPAC(E)-3-(3H-azepin-7-yl)-N-methylprop-2-en-1-imine
SMILESC/N=C/C=C/C1=CC=CCC=N1
InChIInChI=1S/C10H12N2/c1-11-8-5-7-10-6-3-2-4-9-12-10/h2-3,5-9H,4H2,1H3/b7-5+,11-8+
InChIKeyRQDBAHIOOSJBGO-PAQHSLSSSA-N
MW160.22 g/mol
LogP2.16
Rot. Bonds2

About (E)-3-(3H-azepin-7-yl)-N-methylprop-2-en-1-imine

(E)-3-(3H-azepin-7-yl)-N-methylprop-2-en-1-imine (PubChem CID 123362647) has the molecular formula C10H12N2 and a molecular weight of 160.22 g/mol. Its IUPAC name is (E)-3-(3H-azepin-7-yl)-N-methylprop-2-en-1-imine.

Molecular Properties

Compound Name(E)-3-(3H-azepin-7-yl)-N-methylprop-2-en-1-imine
PubChem CID123362647
Molecular FormulaC10H12N2
Molecular Weight160.22 g/mol
Exact Mass160.10
IUPAC Name(E)-3-(3H-azepin-7-yl)-N-methylprop-2-en-1-imine
SMILESC/N=C/C=C/C1=CC=CCC=N1
InChIInChI=1S/C10H12N2/c1-11-8-5-7-10-6-3-2-4-9-12-10/h2-3,5-9H,4H2,1H3/b7-5+,11-8+
InChIKeyRQDBAHIOOSJBGO-PAQHSLSSSA-N
XLogP2.16
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.22
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3H-azepin-7-yl)-N-methylprop-2-en-1-imine?
The IUPAC name of (E)-3-(3H-azepin-7-yl)-N-methylprop-2-en-1-imine (CID 123362647) is (E)-3-(3H-azepin-7-yl)-N-methylprop-2-en-1-imine.
What is the SMILES notation for (E)-3-(3H-azepin-7-yl)-N-methylprop-2-en-1-imine?
The canonical SMILES for (E)-3-(3H-azepin-7-yl)-N-methylprop-2-en-1-imine is C/N=C/C=C/C1=CC=CCC=N1.
What is the InChIKey of (E)-3-(3H-azepin-7-yl)-N-methylprop-2-en-1-imine?
The InChIKey is RQDBAHIOOSJBGO-PAQHSLSSSA-N. The full InChI is InChI=1S/C10H12N2/c1-11-8-5-7-10-6-3-2-4-9-12-10/h2-3,5-9H,4H2,1H3/b7-5+,11-8+.
What are the key properties of (E)-3-(3H-azepin-7-yl)-N-methylprop-2-en-1-imine?
(E)-3-(3H-azepin-7-yl)-N-methylprop-2-en-1-imine has a molecular weight of 160.22 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3H-azepin-7-yl)-N-methylprop-2-en-1-imine is sourced from PubChem (CID 123362647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).