2-cyano-N-hydroxybenzenecarboximidoyl bromide

C8H5BrN2O — CID 154461769

IUPAC2-cyano-N-hydroxybenzenecarboximidoyl bromide
SMILESN#Cc1ccccc1C(Br)=NO
InChIInChI=1S/C8H5BrN2O/c9-8(11-12)7-4-2-1-3-6(7)5-10/h1-4,12H
InChIKeyLZWOIUHGJXESNN-UHFFFAOYSA-N
MW225.05 g/mol
LogP2.09
Rot. Bonds1

About 2-cyano-N-hydroxybenzenecarboximidoyl bromide

2-cyano-N-hydroxybenzenecarboximidoyl bromide (PubChem CID 154461769) has the molecular formula C8H5BrN2O and a molecular weight of 225.05 g/mol. Its IUPAC name is 2-cyano-N-hydroxybenzenecarboximidoyl bromide.

Molecular Properties

Compound Name2-cyano-N-hydroxybenzenecarboximidoyl bromide
PubChem CID154461769
Molecular FormulaC8H5BrN2O
Molecular Weight225.05 g/mol
Exact Mass223.96
IUPAC Name2-cyano-N-hydroxybenzenecarboximidoyl bromide
SMILESN#Cc1ccccc1C(Br)=NO
InChIInChI=1S/C8H5BrN2O/c9-8(11-12)7-4-2-1-3-6(7)5-10/h1-4,12H
InChIKeyLZWOIUHGJXESNN-UHFFFAOYSA-N
XLogP2.09
TPSA56.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.05
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(1Z)-2-cyano-N-hydroxybenzenecarboximidoyl bromide
CID 87219282
2-cyanobenzoyl bromide
CID 154315508
N'-amino-2-cyanobenzenecarboximidamide
CID 66986698
2-cyanobenzoate
CID 6995029
tris(2-cyanobenzoate);indium(3+)
CID 22604626
azane;benzene-1,2-dicarbonitrile
CID 141338892
benzene-1,2-dicarbonitrile;tetrahydrofluoride
CID 174356358
benzene-1,2-dicarbonitrile;dihydrochloride
CID 66675666
cobalt(2+);2-cyanobenzamide;dichloride;hexahydrate
CID 67432245
2-ethanimidoylbenzonitrile
CID 166811885
2-(2-cyanophenyl)but-2-enedinitrile
CID 54129763
2-(4-bromobutanoyl)benzonitrile
CID 146009980

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-hydroxybenzenecarboximidoyl bromide?
The IUPAC name of 2-cyano-N-hydroxybenzenecarboximidoyl bromide (CID 154461769) is 2-cyano-N-hydroxybenzenecarboximidoyl bromide.
What is the SMILES notation for 2-cyano-N-hydroxybenzenecarboximidoyl bromide?
The canonical SMILES for 2-cyano-N-hydroxybenzenecarboximidoyl bromide is N#Cc1ccccc1C(Br)=NO.
What is the InChIKey of 2-cyano-N-hydroxybenzenecarboximidoyl bromide?
The InChIKey is LZWOIUHGJXESNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrN2O/c9-8(11-12)7-4-2-1-3-6(7)5-10/h1-4,12H.
What are the key properties of 2-cyano-N-hydroxybenzenecarboximidoyl bromide?
2-cyano-N-hydroxybenzenecarboximidoyl bromide has a molecular weight of 225.05 g/mol, XLogP of 2.09, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-hydroxybenzenecarboximidoyl bromide is sourced from PubChem (CID 154461769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).