2,3-dimethyl-5,7-bis(prop-1-enyl)-6H-1,4-diazepine

C13H18N2 — CID 59047620

IUPAC2,3-dimethyl-5,7-bis(prop-1-enyl)-6H-1,4-diazepine
SMILESCC=CC1=NC(C)=C(C)N=C(C=CC)C1
InChIInChI=1S/C13H18N2/c1-5-7-12-9-13(8-6-2)15-11(4)10(3)14-12/h5-8H,9H2,1-4H3
InChIKeyMCTAJWVOQNBDIY-UHFFFAOYSA-N
MW202.30 g/mol
LogP3.68
Rot. Bonds2

About 2,3-dimethyl-5,7-bis(prop-1-enyl)-6H-1,4-diazepine

2,3-dimethyl-5,7-bis(prop-1-enyl)-6H-1,4-diazepine (PubChem CID 59047620) has the molecular formula C13H18N2 and a molecular weight of 202.30 g/mol. Its IUPAC name is 2,3-dimethyl-5,7-bis(prop-1-enyl)-6H-1,4-diazepine.

Molecular Properties

Compound Name2,3-dimethyl-5,7-bis(prop-1-enyl)-6H-1,4-diazepine
PubChem CID59047620
Molecular FormulaC13H18N2
Molecular Weight202.30 g/mol
Exact Mass202.15
IUPAC Name2,3-dimethyl-5,7-bis(prop-1-enyl)-6H-1,4-diazepine
SMILESCC=CC1=NC(C)=C(C)N=C(C=CC)C1
InChIInChI=1S/C13H18N2/c1-5-7-12-9-13(8-6-2)15-11(4)10(3)14-12/h5-8H,9H2,1-4H3
InChIKeyMCTAJWVOQNBDIY-UHFFFAOYSA-N
XLogP3.68
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-5,7-bis(prop-1-enyl)-6H-1,4-diazepine?
The IUPAC name of 2,3-dimethyl-5,7-bis(prop-1-enyl)-6H-1,4-diazepine (CID 59047620) is 2,3-dimethyl-5,7-bis(prop-1-enyl)-6H-1,4-diazepine.
What is the SMILES notation for 2,3-dimethyl-5,7-bis(prop-1-enyl)-6H-1,4-diazepine?
The canonical SMILES for 2,3-dimethyl-5,7-bis(prop-1-enyl)-6H-1,4-diazepine is CC=CC1=NC(C)=C(C)N=C(C=CC)C1.
What is the InChIKey of 2,3-dimethyl-5,7-bis(prop-1-enyl)-6H-1,4-diazepine?
The InChIKey is MCTAJWVOQNBDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2/c1-5-7-12-9-13(8-6-2)15-11(4)10(3)14-12/h5-8H,9H2,1-4H3.
What are the key properties of 2,3-dimethyl-5,7-bis(prop-1-enyl)-6H-1,4-diazepine?
2,3-dimethyl-5,7-bis(prop-1-enyl)-6H-1,4-diazepine has a molecular weight of 202.30 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-5,7-bis(prop-1-enyl)-6H-1,4-diazepine is sourced from PubChem (CID 59047620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).