(5E,6E)-5,6-di(ethylidene)-7-methyl-3-methylidene-2H-1,4-diazepine

C11H16N2 — CID 134534404

IUPAC(5E,6E)-5,6-di(ethylidene)-7-methyl-3-methylidene-2H-1,4-diazepine
SMILESC=C1CN=C(C)C(=C/C)/C(=C\C)N1
InChIInChI=1S/C11H16N2/c1-5-10-9(4)12-7-8(3)13-11(10)6-2/h5-6,13H,3,7H2,1-2,4H3/b10-5-,11-6+
InChIKeyKHVROLTZUNLHAC-JZKFVHIFSA-N
MW176.26 g/mol
LogP2.41
Rot. Bonds

About (5E,6E)-5,6-di(ethylidene)-7-methyl-3-methylidene-2H-1,4-diazepine

(5E,6E)-5,6-di(ethylidene)-7-methyl-3-methylidene-2H-1,4-diazepine (PubChem CID 134534404) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is (5E,6E)-5,6-di(ethylidene)-7-methyl-3-methylidene-2H-1,4-diazepine.

Molecular Properties

Compound Name(5E,6E)-5,6-di(ethylidene)-7-methyl-3-methylidene-2H-1,4-diazepine
PubChem CID134534404
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC Name(5E,6E)-5,6-di(ethylidene)-7-methyl-3-methylidene-2H-1,4-diazepine
SMILESC=C1CN=C(C)C(=C/C)/C(=C\C)N1
InChIInChI=1S/C11H16N2/c1-5-10-9(4)12-7-8(3)13-11(10)6-2/h5-6,13H,3,7H2,1-2,4H3/b10-5-,11-6+
InChIKeyKHVROLTZUNLHAC-JZKFVHIFSA-N
XLogP2.41
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5E,6E)-5,6-di(ethylidene)-7-methyl-3-methylidene-2H-1,4-diazepine?
The IUPAC name of (5E,6E)-5,6-di(ethylidene)-7-methyl-3-methylidene-2H-1,4-diazepine (CID 134534404) is (5E,6E)-5,6-di(ethylidene)-7-methyl-3-methylidene-2H-1,4-diazepine.
What is the SMILES notation for (5E,6E)-5,6-di(ethylidene)-7-methyl-3-methylidene-2H-1,4-diazepine?
The canonical SMILES for (5E,6E)-5,6-di(ethylidene)-7-methyl-3-methylidene-2H-1,4-diazepine is C=C1CN=C(C)C(=C/C)/C(=C\C)N1.
What is the InChIKey of (5E,6E)-5,6-di(ethylidene)-7-methyl-3-methylidene-2H-1,4-diazepine?
The InChIKey is KHVROLTZUNLHAC-JZKFVHIFSA-N. The full InChI is InChI=1S/C11H16N2/c1-5-10-9(4)12-7-8(3)13-11(10)6-2/h5-6,13H,3,7H2,1-2,4H3/b10-5-,11-6+.
What are the key properties of (5E,6E)-5,6-di(ethylidene)-7-methyl-3-methylidene-2H-1,4-diazepine?
(5E,6E)-5,6-di(ethylidene)-7-methyl-3-methylidene-2H-1,4-diazepine has a molecular weight of 176.26 g/mol, XLogP of 2.41, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,6E)-5,6-di(ethylidene)-7-methyl-3-methylidene-2H-1,4-diazepine is sourced from PubChem (CID 134534404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).