2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-prop-2-enylamino]acetic acid

C14H16BrNO4 — CID 79277271

IUPAC2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)Cc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C14H16BrNO4/c1-2-3-16(9-14(17)18)8-10-6-12-13(7-11(10)15)20-5-4-19-12/h2,6-7H,1,3-5,8-9H2,(H,17,18)
InChIKeyIKSTVZRIOOLLEI-UHFFFAOYSA-N
MW342.19 g/mol
LogP2.29
Rot. Bonds6

About 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-prop-2-enylamino]acetic acid

2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-prop-2-enylamino]acetic acid (PubChem CID 79277271) has the molecular formula C14H16BrNO4 and a molecular weight of 342.19 g/mol. Its IUPAC name is 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-prop-2-enylamino]acetic acid
PubChem CID79277271
Molecular FormulaC14H16BrNO4
Molecular Weight342.19 g/mol
Exact Mass341.03
IUPAC Name2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)Cc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C14H16BrNO4/c1-2-3-16(9-14(17)18)8-10-6-12-13(7-11(10)15)20-5-4-19-12/h2,6-7H,1,3-5,8-9H2,(H,17,18)
InChIKeyIKSTVZRIOOLLEI-UHFFFAOYSA-N
XLogP2.29
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-bromo-5-fluorophenyl)methyl-prop-2-enylamino]acetic acid
CID 79276072
2-[(3-bromothiophen-2-yl)methyl-prop-2-enylamino]acetic acid
CID 79276316
2-[(2,5-dimethylphenyl)methyl-prop-2-enylamino]acetic acid
CID 79277476
2-[1,2-oxazol-4-ylmethyl(prop-2-enyl)amino]acetic acid
CID 79276600
2-[(2-methylphenyl)methyl-prop-2-enylamino]acetic acid
CID 39243977
3-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid
CID 117484741
2-[(2,5-dimethoxyphenyl)methyl-prop-2-enylamino]acetic acid
CID 39364528
3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropanoic acid
CID 117484693
2-[prop-2-enyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 79277413
2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(2-methylfuran-3-yl)methyl]amino]acetic acid
CID 167750835
3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)propanal
CID 117430265
2-[(4-carbamoyl-2-chlorophenyl)methyl-prop-2-enylamino]acetic acid
CID 102669043

Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-prop-2-enylamino]acetic acid (CID 79277271) is 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)Cc1cc2c(cc1Br)OCCO2.
What is the InChIKey of 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-prop-2-enylamino]acetic acid?
The InChIKey is IKSTVZRIOOLLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO4/c1-2-3-16(9-14(17)18)8-10-6-12-13(7-11(10)15)20-5-4-19-12/h2,6-7H,1,3-5,8-9H2,(H,17,18).
What are the key properties of 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-prop-2-enylamino]acetic acid?
2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-prop-2-enylamino]acetic acid has a molecular weight of 342.19 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79277271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).