cyclohexa-1,3-dien-1-ylmethyl N-[3-bromo-4,5-bis(ethenyl)furan-2-yl]carbamate;ethane

C18H22BrNO3 — CID 144534260

IUPACcyclohexa-1,3-dien-1-ylmethyl N-[3-bromo-4,5-bis(ethenyl)furan-2-yl]carbamate;ethane
SMILESC=Cc1oc(NC(=O)OCC2=CC=CCC2)c(Br)c1C=C.CC
InChIInChI=1S/C16H16BrNO3.C2H6/c1-3-12-13(4-2)21-15(14(12)17)18-16(19)20-10-11-8-6-5-7-9-11;1-2/h3-6,8H,1-2,7,9-10H2,(H,18,19);1-2H3
InChIKeyMDBHPYXDNCWPCD-UHFFFAOYSA-N
MW380.28 g/mol
LogP6.18
Rot. Bonds5

About cyclohexa-1,3-dien-1-ylmethyl N-[3-bromo-4,5-bis(ethenyl)furan-2-yl]carbamate;ethane

cyclohexa-1,3-dien-1-ylmethyl N-[3-bromo-4,5-bis(ethenyl)furan-2-yl]carbamate;ethane (PubChem CID 144534260) has the molecular formula C18H22BrNO3 and a molecular weight of 380.28 g/mol. Its IUPAC name is cyclohexa-1,3-dien-1-ylmethyl N-[3-bromo-4,5-bis(ethenyl)furan-2-yl]carbamate;ethane.

Molecular Properties

Compound Namecyclohexa-1,3-dien-1-ylmethyl N-[3-bromo-4,5-bis(ethenyl)furan-2-yl]carbamate;ethane
PubChem CID144534260
Molecular FormulaC18H22BrNO3
Molecular Weight380.28 g/mol
Exact Mass379.08
IUPAC Namecyclohexa-1,3-dien-1-ylmethyl N-[3-bromo-4,5-bis(ethenyl)furan-2-yl]carbamate;ethane
SMILESC=Cc1oc(NC(=O)OCC2=CC=CCC2)c(Br)c1C=C.CC
InChIInChI=1S/C16H16BrNO3.C2H6/c1-3-12-13(4-2)21-15(14(12)17)18-16(19)20-10-11-8-6-5-7-9-11;1-2/h3-6,8H,1-2,7,9-10H2,(H,18,19);1-2H3
InChIKeyMDBHPYXDNCWPCD-UHFFFAOYSA-N
XLogP6.18
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.28
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,3-dien-1-ylmethyl N-[3-bromo-4,5-bis(ethenyl)furan-2-yl]carbamate;ethane?
The IUPAC name of cyclohexa-1,3-dien-1-ylmethyl N-[3-bromo-4,5-bis(ethenyl)furan-2-yl]carbamate;ethane (CID 144534260) is cyclohexa-1,3-dien-1-ylmethyl N-[3-bromo-4,5-bis(ethenyl)furan-2-yl]carbamate;ethane.
What is the SMILES notation for cyclohexa-1,3-dien-1-ylmethyl N-[3-bromo-4,5-bis(ethenyl)furan-2-yl]carbamate;ethane?
The canonical SMILES for cyclohexa-1,3-dien-1-ylmethyl N-[3-bromo-4,5-bis(ethenyl)furan-2-yl]carbamate;ethane is C=Cc1oc(NC(=O)OCC2=CC=CCC2)c(Br)c1C=C.CC.
What is the InChIKey of cyclohexa-1,3-dien-1-ylmethyl N-[3-bromo-4,5-bis(ethenyl)furan-2-yl]carbamate;ethane?
The InChIKey is MDBHPYXDNCWPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO3.C2H6/c1-3-12-13(4-2)21-15(14(12)17)18-16(19)20-10-11-8-6-5-7-9-11;1-2/h3-6,8H,1-2,7,9-10H2,(H,18,19);1-2H3.
What are the key properties of cyclohexa-1,3-dien-1-ylmethyl N-[3-bromo-4,5-bis(ethenyl)furan-2-yl]carbamate;ethane?
cyclohexa-1,3-dien-1-ylmethyl N-[3-bromo-4,5-bis(ethenyl)furan-2-yl]carbamate;ethane has a molecular weight of 380.28 g/mol, XLogP of 6.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,3-dien-1-ylmethyl N-[3-bromo-4,5-bis(ethenyl)furan-2-yl]carbamate;ethane is sourced from PubChem (CID 144534260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).