(Z)-2-(6-methylideneazepin-3-yl)but-2-en-1-imine

C11H12N2 — CID 129225444

IUPAC(Z)-2-(6-methylideneazepin-3-yl)but-2-en-1-imine
SMILES[H]/N=C/C(=C\C)C1=CN=CC(=C)C=C1
InChIInChI=1S/C11H12N2/c1-3-10(6-12)11-5-4-9(2)7-13-8-11/h3-8,12H,2H2,1H3/b10-3+,12-6+
InChIKeyMVRSSLLRDUMHFL-ORHJSLGXSA-N
MW172.23 g/mol
LogP2.66
Rot. Bonds2

About (Z)-2-(6-methylideneazepin-3-yl)but-2-en-1-imine

(Z)-2-(6-methylideneazepin-3-yl)but-2-en-1-imine (PubChem CID 129225444) has the molecular formula C11H12N2 and a molecular weight of 172.23 g/mol. Its IUPAC name is (Z)-2-(6-methylideneazepin-3-yl)but-2-en-1-imine.

Molecular Properties

Compound Name(Z)-2-(6-methylideneazepin-3-yl)but-2-en-1-imine
PubChem CID129225444
Molecular FormulaC11H12N2
Molecular Weight172.23 g/mol
Exact Mass172.10
IUPAC Name(Z)-2-(6-methylideneazepin-3-yl)but-2-en-1-imine
SMILES[H]/N=C/C(=C\C)C1=CN=CC(=C)C=C1
InChIInChI=1S/C11H12N2/c1-3-10(6-12)11-5-4-9(2)7-13-8-11/h3-8,12H,2H2,1H3/b10-3+,12-6+
InChIKeyMVRSSLLRDUMHFL-ORHJSLGXSA-N
XLogP2.66
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(6-methylideneazepin-3-yl)but-2-en-1-imine?
The IUPAC name of (Z)-2-(6-methylideneazepin-3-yl)but-2-en-1-imine (CID 129225444) is (Z)-2-(6-methylideneazepin-3-yl)but-2-en-1-imine.
What is the SMILES notation for (Z)-2-(6-methylideneazepin-3-yl)but-2-en-1-imine?
The canonical SMILES for (Z)-2-(6-methylideneazepin-3-yl)but-2-en-1-imine is [H]/N=C/C(=C\C)C1=CN=CC(=C)C=C1.
What is the InChIKey of (Z)-2-(6-methylideneazepin-3-yl)but-2-en-1-imine?
The InChIKey is MVRSSLLRDUMHFL-ORHJSLGXSA-N. The full InChI is InChI=1S/C11H12N2/c1-3-10(6-12)11-5-4-9(2)7-13-8-11/h3-8,12H,2H2,1H3/b10-3+,12-6+.
What are the key properties of (Z)-2-(6-methylideneazepin-3-yl)but-2-en-1-imine?
(Z)-2-(6-methylideneazepin-3-yl)but-2-en-1-imine has a molecular weight of 172.23 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(6-methylideneazepin-3-yl)but-2-en-1-imine is sourced from PubChem (CID 129225444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).