6-bromo-N,N-bis(prop-2-enyl)-1,3-benzodioxole-5-carboxamide

C14H14BrNO3 — CID 11370728

IUPAC6-bromo-N,N-bis(prop-2-enyl)-1,3-benzodioxole-5-carboxamide
SMILESC=CCN(CC=C)C(=O)c1cc2c(cc1Br)OCO2
InChIInChI=1S/C14H14BrNO3/c1-3-5-16(6-4-2)14(17)10-7-12-13(8-11(10)15)19-9-18-12/h3-4,7-8H,1-2,5-6,9H2
InChIKeyOCJAKCQCTQEFIX-UHFFFAOYSA-N
MW324.17 g/mol
LogP2.99
Rot. Bonds5

About 6-bromo-N,N-bis(prop-2-enyl)-1,3-benzodioxole-5-carboxamide

6-bromo-N,N-bis(prop-2-enyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 11370728) has the molecular formula C14H14BrNO3 and a molecular weight of 324.17 g/mol. Its IUPAC name is 6-bromo-N,N-bis(prop-2-enyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name6-bromo-N,N-bis(prop-2-enyl)-1,3-benzodioxole-5-carboxamide
PubChem CID11370728
Molecular FormulaC14H14BrNO3
Molecular Weight324.17 g/mol
Exact Mass323.02
IUPAC Name6-bromo-N,N-bis(prop-2-enyl)-1,3-benzodioxole-5-carboxamide
SMILESC=CCN(CC=C)C(=O)c1cc2c(cc1Br)OCO2
InChIInChI=1S/C14H14BrNO3/c1-3-5-16(6-4-2)14(17)10-7-12-13(8-11(10)15)19-9-18-12/h3-4,7-8H,1-2,5-6,9H2
InChIKeyOCJAKCQCTQEFIX-UHFFFAOYSA-N
XLogP2.99
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N,N-bis(prop-2-enyl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 6-bromo-N,N-bis(prop-2-enyl)-1,3-benzodioxole-5-carboxamide (CID 11370728) is 6-bromo-N,N-bis(prop-2-enyl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 6-bromo-N,N-bis(prop-2-enyl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 6-bromo-N,N-bis(prop-2-enyl)-1,3-benzodioxole-5-carboxamide is C=CCN(CC=C)C(=O)c1cc2c(cc1Br)OCO2.
What is the InChIKey of 6-bromo-N,N-bis(prop-2-enyl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is OCJAKCQCTQEFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO3/c1-3-5-16(6-4-2)14(17)10-7-12-13(8-11(10)15)19-9-18-12/h3-4,7-8H,1-2,5-6,9H2.
What are the key properties of 6-bromo-N,N-bis(prop-2-enyl)-1,3-benzodioxole-5-carboxamide?
6-bromo-N,N-bis(prop-2-enyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 324.17 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N,N-bis(prop-2-enyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 11370728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).