N-[(5-bromo-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]hydroxylamine

C11H14BrNO3 — CID 117464987

IUPACN-[(5-bromo-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]hydroxylamine
SMILESCCc1c(CNO)cc2c(c1Br)OCCO2
InChIInChI=1S/C11H14BrNO3/c1-2-8-7(6-13-14)5-9-11(10(8)12)16-4-3-15-9/h5,13-14H,2-4,6H2,1H3
InChIKeyCCWXYIZKOHLSBV-UHFFFAOYSA-N
MW288.14 g/mol
LogP2.26
Rot. Bonds3

About N-[(5-bromo-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]hydroxylamine

N-[(5-bromo-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]hydroxylamine (PubChem CID 117464987) has the molecular formula C11H14BrNO3 and a molecular weight of 288.14 g/mol. Its IUPAC name is N-[(5-bromo-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]hydroxylamine.

Molecular Properties

Compound NameN-[(5-bromo-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]hydroxylamine
PubChem CID117464987
Molecular FormulaC11H14BrNO3
Molecular Weight288.14 g/mol
Exact Mass287.02
IUPAC NameN-[(5-bromo-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]hydroxylamine
SMILESCCc1c(CNO)cc2c(c1Br)OCCO2
InChIInChI=1S/C11H14BrNO3/c1-2-8-7(6-13-14)5-9-11(10(8)12)16-4-3-15-9/h5,13-14H,2-4,6H2,1H3
InChIKeyCCWXYIZKOHLSBV-UHFFFAOYSA-N
XLogP2.26
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.14
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(6-bromo-5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]hydroxylamine
CID 117437423
2-(5-bromo-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)ethanamine
CID 117460829
N-[(7-bromo-6-methyl-1,3-benzodioxol-5-yl)methyl]hydroxylamine
CID 117403820
1-(5-bromo-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)ethanol
CID 84715496
N-[(7-bromo-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]hydroxylamine
CID 117486448
2-(7-bromo-6-ethyl-1,3-benzodioxol-5-yl)ethanol
CID 117434918
N-[(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)methyl]hydroxylamine
CID 117414277
6-ethyl-2,3-dihydro-1,4-benzodioxine-5,7-diol
CID 90370994
(5-bromo-7-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 117411650
N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]hydroxylamine
CID 82685055
N-[(3-bromo-2-ethyl-4,5-dimethoxyphenyl)methyl]hydroxylamine
CID 117468655
2-(7-bromo-6-ethyl-1,3-benzodioxol-5-yl)acetonitrile
CID 84808158

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]hydroxylamine?
The IUPAC name of N-[(5-bromo-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]hydroxylamine (CID 117464987) is N-[(5-bromo-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]hydroxylamine.
What is the SMILES notation for N-[(5-bromo-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]hydroxylamine?
The canonical SMILES for N-[(5-bromo-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]hydroxylamine is CCc1c(CNO)cc2c(c1Br)OCCO2.
What is the InChIKey of N-[(5-bromo-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]hydroxylamine?
The InChIKey is CCWXYIZKOHLSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO3/c1-2-8-7(6-13-14)5-9-11(10(8)12)16-4-3-15-9/h5,13-14H,2-4,6H2,1H3.
What are the key properties of N-[(5-bromo-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]hydroxylamine?
N-[(5-bromo-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]hydroxylamine has a molecular weight of 288.14 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]hydroxylamine is sourced from PubChem (CID 117464987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).