4-(aminooxymethyl)-3-bromobenzonitrile

C8H7BrN2O — CID 130051911

IUPAC4-(aminooxymethyl)-3-bromobenzonitrile
SMILESN#Cc1ccc(CON)c(Br)c1
InChIInChI=1S/C8H7BrN2O/c9-8-3-6(4-10)1-2-7(8)5-12-11/h1-3H,5,11H2
InChIKeyFHJSGQRBJAHFGG-UHFFFAOYSA-N
MW227.06 g/mol
LogP1.71
Rot. Bonds2

About 4-(aminooxymethyl)-3-bromobenzonitrile

4-(aminooxymethyl)-3-bromobenzonitrile (PubChem CID 130051911) has the molecular formula C8H7BrN2O and a molecular weight of 227.06 g/mol. Its IUPAC name is 4-(aminooxymethyl)-3-bromobenzonitrile.

Molecular Properties

Compound Name4-(aminooxymethyl)-3-bromobenzonitrile
PubChem CID130051911
Molecular FormulaC8H7BrN2O
Molecular Weight227.06 g/mol
Exact Mass225.97
IUPAC Name4-(aminooxymethyl)-3-bromobenzonitrile
SMILESN#Cc1ccc(CON)c(Br)c1
InChIInChI=1S/C8H7BrN2O/c9-8-3-6(4-10)1-2-7(8)5-12-11/h1-3H,5,11H2
InChIKeyFHJSGQRBJAHFGG-UHFFFAOYSA-N
XLogP1.71
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.06
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(aminomethyl)-3-bromobenzonitrile
CID 82673286
4-(aminooxymethyl)-3-iodobenzonitrile
CID 58989999
4-(aminooxymethyl)-3-propan-2-yloxybenzonitrile
CID 69433207
3-bromo-4-(3-bromopropyl)benzonitrile
CID 130849742
4-[(2-bromophenyl)methoxymethyl]-3-chlorobenzonitrile
CID 102665969
3-bromo-4-(diethoxyphosphorylmethyl)benzonitrile
CID 166609655
3-bromo-4-iodobenzonitrile
CID 26598355
4-(2-aminoethoxy)-3-bromobenzonitrile
CID 82800339
3-bromo-4-[(2,4-dihydroxyphenyl)methylamino]benzonitrile
CID 43722774
3-bromo-4-[(2-chlorophenyl)methoxy]benzonitrile
CID 20987819
3-chloro-4-[(2,4-dibromophenoxy)methyl]benzonitrile
CID 102665938
3-[3-bromo-4-(methoxymethoxymethyl)phenoxy]benzonitrile
CID 66738600

Frequently Asked Questions

What is the IUPAC name of 4-(aminooxymethyl)-3-bromobenzonitrile?
The IUPAC name of 4-(aminooxymethyl)-3-bromobenzonitrile (CID 130051911) is 4-(aminooxymethyl)-3-bromobenzonitrile.
What is the SMILES notation for 4-(aminooxymethyl)-3-bromobenzonitrile?
The canonical SMILES for 4-(aminooxymethyl)-3-bromobenzonitrile is N#Cc1ccc(CON)c(Br)c1.
What is the InChIKey of 4-(aminooxymethyl)-3-bromobenzonitrile?
The InChIKey is FHJSGQRBJAHFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN2O/c9-8-3-6(4-10)1-2-7(8)5-12-11/h1-3H,5,11H2.
What are the key properties of 4-(aminooxymethyl)-3-bromobenzonitrile?
4-(aminooxymethyl)-3-bromobenzonitrile has a molecular weight of 227.06 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminooxymethyl)-3-bromobenzonitrile is sourced from PubChem (CID 130051911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).