6-(4-bromophenyl)-6-hydroxyiminohexanenitrile

C12H13BrN2O — CID 88812798

IUPAC6-(4-bromophenyl)-6-hydroxyiminohexanenitrile
SMILESN#CCCCCC(=NO)c1ccc(Br)cc1
InChIInChI=1S/C12H13BrN2O/c13-11-7-5-10(6-8-11)12(15-16)4-2-1-3-9-14/h5-8,16H,1-4H2
InChIKeyXJJSSLLHDDTJSI-UHFFFAOYSA-N
MW281.15 g/mol
LogP3.71
Rot. Bonds5

About 6-(4-bromophenyl)-6-hydroxyiminohexanenitrile

6-(4-bromophenyl)-6-hydroxyiminohexanenitrile (PubChem CID 88812798) has the molecular formula C12H13BrN2O and a molecular weight of 281.15 g/mol. Its IUPAC name is 6-(4-bromophenyl)-6-hydroxyiminohexanenitrile.

Molecular Properties

Compound Name6-(4-bromophenyl)-6-hydroxyiminohexanenitrile
PubChem CID88812798
Molecular FormulaC12H13BrN2O
Molecular Weight281.15 g/mol
Exact Mass280.02
IUPAC Name6-(4-bromophenyl)-6-hydroxyiminohexanenitrile
SMILESN#CCCCCC(=NO)c1ccc(Br)cc1
InChIInChI=1S/C12H13BrN2O/c13-11-7-5-10(6-8-11)12(15-16)4-2-1-3-9-14/h5-8,16H,1-4H2
InChIKeyXJJSSLLHDDTJSI-UHFFFAOYSA-N
XLogP3.71
TPSA56.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

[2-(4-bromophenyl)-2-oxoethyl] 7-cyanoheptanoate
CID 71383015
(NE)-N-[(6E)-1,6-bis(4-chlorophenyl)-6-hydroxyiminohexylidene]hydroxylamine
CID 45126946
4-[(E)-N-hydroxy-C-undecylcarbonimidoyl]phenol
CID 135822572
4-[(Z)-N-hydroxy-C-undecylcarbonimidoyl]phenol
CID 136661885
N-(1-phenylhex-5-ynylidene)hydroxylamine
CID 131845523
(NE)-N-[(4Z)-4-[4-(4-bromophenyl)phenyl]-4-hydroxyiminobutan-2-ylidene]hydroxylamine
CID 122451039
[2-(4-bromophenyl)-2-hydroxyiminoethyl] 4-bromobenzoate
CID 71950569
4-[4-bromo-N-(3-cyanopropyl)anilino]butanenitrile
CID 155634779
(6Z)-6-hydroxyimino-6-phenylhexanoic acid
CID 121009203
N-[1-(1-methylpyridin-1-ium-4-yl)tridecylidene]hydroxylamine
CID 136913036
N-[1-(4-bromophenyl)-3-phenylbut-3-enylidene]hydroxylamine
CID 166520929
8-(4-iodophenyl)-8-oxooctanenitrile
CID 24723848

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)-6-hydroxyiminohexanenitrile?
The IUPAC name of 6-(4-bromophenyl)-6-hydroxyiminohexanenitrile (CID 88812798) is 6-(4-bromophenyl)-6-hydroxyiminohexanenitrile.
What is the SMILES notation for 6-(4-bromophenyl)-6-hydroxyiminohexanenitrile?
The canonical SMILES for 6-(4-bromophenyl)-6-hydroxyiminohexanenitrile is N#CCCCCC(=NO)c1ccc(Br)cc1.
What is the InChIKey of 6-(4-bromophenyl)-6-hydroxyiminohexanenitrile?
The InChIKey is XJJSSLLHDDTJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O/c13-11-7-5-10(6-8-11)12(15-16)4-2-1-3-9-14/h5-8,16H,1-4H2.
What are the key properties of 6-(4-bromophenyl)-6-hydroxyiminohexanenitrile?
6-(4-bromophenyl)-6-hydroxyiminohexanenitrile has a molecular weight of 281.15 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)-6-hydroxyiminohexanenitrile is sourced from PubChem (CID 88812798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).