2-(1-bromoethenyl)-4-methyl-3-[(Z)-prop-1-enyl]-6,7-dihydro-5H-1,4-oxazepine

C11H16BrNO — CID 156800278

IUPAC2-(1-bromoethenyl)-4-methyl-3-[(Z)-prop-1-enyl]-6,7-dihydro-5H-1,4-oxazepine
SMILESC=C(Br)C1=C(/C=C\C)N(C)CCCO1
InChIInChI=1S/C11H16BrNO/c1-4-6-10-11(9(2)12)14-8-5-7-13(10)3/h4,6H,2,5,7-8H2,1,3H3/b6-4-
InChIKeyNTZXWOAXGTUCAJ-XQRVVYSFSA-N
MW258.16 g/mol
LogP3.03
Rot. Bonds2

About 2-(1-bromoethenyl)-4-methyl-3-[(Z)-prop-1-enyl]-6,7-dihydro-5H-1,4-oxazepine

2-(1-bromoethenyl)-4-methyl-3-[(Z)-prop-1-enyl]-6,7-dihydro-5H-1,4-oxazepine (PubChem CID 156800278) has the molecular formula C11H16BrNO and a molecular weight of 258.16 g/mol. Its IUPAC name is 2-(1-bromoethenyl)-4-methyl-3-[(Z)-prop-1-enyl]-6,7-dihydro-5H-1,4-oxazepine.

Molecular Properties

Compound Name2-(1-bromoethenyl)-4-methyl-3-[(Z)-prop-1-enyl]-6,7-dihydro-5H-1,4-oxazepine
PubChem CID156800278
Molecular FormulaC11H16BrNO
Molecular Weight258.16 g/mol
Exact Mass257.04
IUPAC Name2-(1-bromoethenyl)-4-methyl-3-[(Z)-prop-1-enyl]-6,7-dihydro-5H-1,4-oxazepine
SMILESC=C(Br)C1=C(/C=C\C)N(C)CCCO1
InChIInChI=1S/C11H16BrNO/c1-4-6-10-11(9(2)12)14-8-5-7-13(10)3/h4,6H,2,5,7-8H2,1,3H3/b6-4-
InChIKeyNTZXWOAXGTUCAJ-XQRVVYSFSA-N
XLogP3.03
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.16
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1-bromoethenyl)-4-methyl-3-[(Z)-prop-1-enyl]-6,7-dihydro-5H-1,4-oxazepine?
The IUPAC name of 2-(1-bromoethenyl)-4-methyl-3-[(Z)-prop-1-enyl]-6,7-dihydro-5H-1,4-oxazepine (CID 156800278) is 2-(1-bromoethenyl)-4-methyl-3-[(Z)-prop-1-enyl]-6,7-dihydro-5H-1,4-oxazepine.
What is the SMILES notation for 2-(1-bromoethenyl)-4-methyl-3-[(Z)-prop-1-enyl]-6,7-dihydro-5H-1,4-oxazepine?
The canonical SMILES for 2-(1-bromoethenyl)-4-methyl-3-[(Z)-prop-1-enyl]-6,7-dihydro-5H-1,4-oxazepine is C=C(Br)C1=C(/C=C\C)N(C)CCCO1.
What is the InChIKey of 2-(1-bromoethenyl)-4-methyl-3-[(Z)-prop-1-enyl]-6,7-dihydro-5H-1,4-oxazepine?
The InChIKey is NTZXWOAXGTUCAJ-XQRVVYSFSA-N. The full InChI is InChI=1S/C11H16BrNO/c1-4-6-10-11(9(2)12)14-8-5-7-13(10)3/h4,6H,2,5,7-8H2,1,3H3/b6-4-.
What are the key properties of 2-(1-bromoethenyl)-4-methyl-3-[(Z)-prop-1-enyl]-6,7-dihydro-5H-1,4-oxazepine?
2-(1-bromoethenyl)-4-methyl-3-[(Z)-prop-1-enyl]-6,7-dihydro-5H-1,4-oxazepine has a molecular weight of 258.16 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromoethenyl)-4-methyl-3-[(Z)-prop-1-enyl]-6,7-dihydro-5H-1,4-oxazepine is sourced from PubChem (CID 156800278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).