N-[(7-bromo-6-methyl-1,3-benzodioxol-5-yl)methyl]hydroxylamine

C9H10BrNO3 — CID 117403820

IUPACN-[(7-bromo-6-methyl-1,3-benzodioxol-5-yl)methyl]hydroxylamine
SMILESCc1c(CNO)cc2c(c1Br)OCO2
InChIInChI=1S/C9H10BrNO3/c1-5-6(3-11-12)2-7-9(8(5)10)14-4-13-7/h2,11-12H,3-4H2,1H3
InChIKeyVMCAGTIVNWAMCY-UHFFFAOYSA-N
MW260.09 g/mol
LogP1.97
Rot. Bonds2

About N-[(7-bromo-6-methyl-1,3-benzodioxol-5-yl)methyl]hydroxylamine

N-[(7-bromo-6-methyl-1,3-benzodioxol-5-yl)methyl]hydroxylamine (PubChem CID 117403820) has the molecular formula C9H10BrNO3 and a molecular weight of 260.09 g/mol. Its IUPAC name is N-[(7-bromo-6-methyl-1,3-benzodioxol-5-yl)methyl]hydroxylamine.

Molecular Properties

Compound NameN-[(7-bromo-6-methyl-1,3-benzodioxol-5-yl)methyl]hydroxylamine
PubChem CID117403820
Molecular FormulaC9H10BrNO3
Molecular Weight260.09 g/mol
Exact Mass258.98
IUPAC NameN-[(7-bromo-6-methyl-1,3-benzodioxol-5-yl)methyl]hydroxylamine
SMILESCc1c(CNO)cc2c(c1Br)OCO2
InChIInChI=1S/C9H10BrNO3/c1-5-6(3-11-12)2-7-9(8(5)10)14-4-13-7/h2,11-12H,3-4H2,1H3
InChIKeyVMCAGTIVNWAMCY-UHFFFAOYSA-N
XLogP1.97
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.09
LogP ≤ 51.97
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-[(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)methyl]hydroxylamine
CID 117414277
N-[(6-bromo-5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]hydroxylamine
CID 117437423
N-[(5-bromo-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]hydroxylamine
CID 117464987
1-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)-2-(methylamino)ethanol
CID 117464856
4-bromo-6-(hydroxymethyl)-1,3-benzodioxol-5-ol
CID 84705938
1-(7-chloro-6-methyl-1,3-benzodioxol-5-yl)-N-methylmethanamine
CID 83886131
N-[[6-(fluoromethyl)-1,3-benzodioxol-4-yl]methyl]hydroxylamine
CID 117288214
(E)-3-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)prop-2-en-1-amine
CID 117428270
2-(7-bromo-6-ethyl-1,3-benzodioxol-5-yl)ethanol
CID 117434918
3-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)butan-1-amine
CID 117461007
6-(2-aminopropyl)-4-bromo-1,3-benzodioxol-5-ol
CID 117437377
[1-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)cyclopentyl]methanamine
CID 117496965

Frequently Asked Questions

What is the IUPAC name of N-[(7-bromo-6-methyl-1,3-benzodioxol-5-yl)methyl]hydroxylamine?
The IUPAC name of N-[(7-bromo-6-methyl-1,3-benzodioxol-5-yl)methyl]hydroxylamine (CID 117403820) is N-[(7-bromo-6-methyl-1,3-benzodioxol-5-yl)methyl]hydroxylamine.
What is the SMILES notation for N-[(7-bromo-6-methyl-1,3-benzodioxol-5-yl)methyl]hydroxylamine?
The canonical SMILES for N-[(7-bromo-6-methyl-1,3-benzodioxol-5-yl)methyl]hydroxylamine is Cc1c(CNO)cc2c(c1Br)OCO2.
What is the InChIKey of N-[(7-bromo-6-methyl-1,3-benzodioxol-5-yl)methyl]hydroxylamine?
The InChIKey is VMCAGTIVNWAMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO3/c1-5-6(3-11-12)2-7-9(8(5)10)14-4-13-7/h2,11-12H,3-4H2,1H3.
What are the key properties of N-[(7-bromo-6-methyl-1,3-benzodioxol-5-yl)methyl]hydroxylamine?
N-[(7-bromo-6-methyl-1,3-benzodioxol-5-yl)methyl]hydroxylamine has a molecular weight of 260.09 g/mol, XLogP of 1.97, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-bromo-6-methyl-1,3-benzodioxol-5-yl)methyl]hydroxylamine is sourced from PubChem (CID 117403820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).