N-[(5-bromo-2-methyl-1,3-benzodioxol-4-yl)methylidene]hydroxylamine

C9H8BrNO3 — CID 76800437

IUPACN-[(5-bromo-2-methyl-1,3-benzodioxol-4-yl)methylidene]hydroxylamine
SMILESCC1Oc2ccc(Br)c(C=NO)c2O1
InChIInChI=1S/C9H8BrNO3/c1-5-13-8-3-2-7(10)6(4-11-12)9(8)14-5/h2-5,12H,1H3
InChIKeyQTBFFDGXQQUJJS-UHFFFAOYSA-N
MW258.07 g/mol
LogP2.37
Rot. Bonds1

About N-[(5-bromo-2-methyl-1,3-benzodioxol-4-yl)methylidene]hydroxylamine

N-[(5-bromo-2-methyl-1,3-benzodioxol-4-yl)methylidene]hydroxylamine (PubChem CID 76800437) has the molecular formula C9H8BrNO3 and a molecular weight of 258.07 g/mol. Its IUPAC name is N-[(5-bromo-2-methyl-1,3-benzodioxol-4-yl)methylidene]hydroxylamine.

Molecular Properties

Compound NameN-[(5-bromo-2-methyl-1,3-benzodioxol-4-yl)methylidene]hydroxylamine
PubChem CID76800437
Molecular FormulaC9H8BrNO3
Molecular Weight258.07 g/mol
Exact Mass256.97
IUPAC NameN-[(5-bromo-2-methyl-1,3-benzodioxol-4-yl)methylidene]hydroxylamine
SMILESCC1Oc2ccc(Br)c(C=NO)c2O1
InChIInChI=1S/C9H8BrNO3/c1-5-13-8-3-2-7(10)6(4-11-12)9(8)14-5/h2-5,12H,1H3
InChIKeyQTBFFDGXQQUJJS-UHFFFAOYSA-N
XLogP2.37
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.07
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(6-bromo-1,3-benzodioxol-5-yl)-N-tert-butylmethanimine oxide
CID 44437446
5-Bromo-4-(dimethoxymethyl)benzo[d][1,3]dioxole
CID 91757134
N-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydroxylamine
CID 372293
(NZ)-N-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydroxylamine
CID 5395404
5-Bromo-4-methylbenzo[d][1,3]dioxole
CID 12514096
6-Bromo-1,3-benzodioxole-5-carbaldehyde oxime
CID 9555894
6-Bromo-1,3-benzodioxole-5-carbaldehyde hydroxyhydrazone
CID 9571356
6-Bromo-1,3-benzodioxole-5-carbaldehyde O-acetyloxime
CID 9571357
6-bromo-1,3-benzodioxole-5-carbaldehyde O-(2-fluorobenzyl)oxime
CID 9635819
1-(6-bromo-1,3-benzodioxol-5-yl)-N-tert-butylmethanimine
CID 11822155
1-(6-bromo-1,3-benzodioxol-5-yl)-N-[(2-fluorophenyl)methoxy]methanimine
CID 3785125
N-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]hydroxylamine
CID 4530036

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-methyl-1,3-benzodioxol-4-yl)methylidene]hydroxylamine?
The IUPAC name of N-[(5-bromo-2-methyl-1,3-benzodioxol-4-yl)methylidene]hydroxylamine (CID 76800437) is N-[(5-bromo-2-methyl-1,3-benzodioxol-4-yl)methylidene]hydroxylamine.
What is the SMILES notation for N-[(5-bromo-2-methyl-1,3-benzodioxol-4-yl)methylidene]hydroxylamine?
The canonical SMILES for N-[(5-bromo-2-methyl-1,3-benzodioxol-4-yl)methylidene]hydroxylamine is CC1Oc2ccc(Br)c(C=NO)c2O1.
What is the InChIKey of N-[(5-bromo-2-methyl-1,3-benzodioxol-4-yl)methylidene]hydroxylamine?
The InChIKey is QTBFFDGXQQUJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO3/c1-5-13-8-3-2-7(10)6(4-11-12)9(8)14-5/h2-5,12H,1H3.
What are the key properties of N-[(5-bromo-2-methyl-1,3-benzodioxol-4-yl)methylidene]hydroxylamine?
N-[(5-bromo-2-methyl-1,3-benzodioxol-4-yl)methylidene]hydroxylamine has a molecular weight of 258.07 g/mol, XLogP of 2.37, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-methyl-1,3-benzodioxol-4-yl)methylidene]hydroxylamine is sourced from PubChem (CID 76800437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).