2,3-bis(ethenyl)-4-methyl-1,5-benzoxazepine;ethane

C18H25NO — CID 143559626

IUPAC2,3-bis(ethenyl)-4-methyl-1,5-benzoxazepine;ethane
SMILESC=CC1=C(C=C)C(C)=Nc2ccccc2O1.CC.CC
InChIInChI=1S/C14H13NO.2C2H6/c1-4-11-10(3)15-12-8-6-7-9-14(12)16-13(11)5-2;2*1-2/h4-9H,1-2H2,3H3;2*1-2H3
InChIKeyGGAQKJIPADTIPJ-UHFFFAOYSA-N
MW271.40 g/mol
LogP5.85
Rot. Bonds2

About 2,3-bis(ethenyl)-4-methyl-1,5-benzoxazepine;ethane

2,3-bis(ethenyl)-4-methyl-1,5-benzoxazepine;ethane (PubChem CID 143559626) has the molecular formula C18H25NO and a molecular weight of 271.40 g/mol. Its IUPAC name is 2,3-bis(ethenyl)-4-methyl-1,5-benzoxazepine;ethane.

Molecular Properties

Compound Name2,3-bis(ethenyl)-4-methyl-1,5-benzoxazepine;ethane
PubChem CID143559626
Molecular FormulaC18H25NO
Molecular Weight271.40 g/mol
Exact Mass271.19
IUPAC Name2,3-bis(ethenyl)-4-methyl-1,5-benzoxazepine;ethane
SMILESC=CC1=C(C=C)C(C)=Nc2ccccc2O1.CC.CC
InChIInChI=1S/C14H13NO.2C2H6/c1-4-11-10(3)15-12-8-6-7-9-14(12)16-13(11)5-2;2*1-2/h4-9H,1-2H2,3H3;2*1-2H3
InChIKeyGGAQKJIPADTIPJ-UHFFFAOYSA-N
XLogP5.85
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500271.40
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(ethenyl)-4-methyl-1,5-benzoxazepine;ethane?
The IUPAC name of 2,3-bis(ethenyl)-4-methyl-1,5-benzoxazepine;ethane (CID 143559626) is 2,3-bis(ethenyl)-4-methyl-1,5-benzoxazepine;ethane.
What is the SMILES notation for 2,3-bis(ethenyl)-4-methyl-1,5-benzoxazepine;ethane?
The canonical SMILES for 2,3-bis(ethenyl)-4-methyl-1,5-benzoxazepine;ethane is C=CC1=C(C=C)C(C)=Nc2ccccc2O1.CC.CC.
What is the InChIKey of 2,3-bis(ethenyl)-4-methyl-1,5-benzoxazepine;ethane?
The InChIKey is GGAQKJIPADTIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO.2C2H6/c1-4-11-10(3)15-12-8-6-7-9-14(12)16-13(11)5-2;2*1-2/h4-9H,1-2H2,3H3;2*1-2H3.
What are the key properties of 2,3-bis(ethenyl)-4-methyl-1,5-benzoxazepine;ethane?
2,3-bis(ethenyl)-4-methyl-1,5-benzoxazepine;ethane has a molecular weight of 271.40 g/mol, XLogP of 5.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(ethenyl)-4-methyl-1,5-benzoxazepine;ethane is sourced from PubChem (CID 143559626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).