4-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]butanenitrile

C12H14N2O2 — CID 24704400

IUPAC4-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]butanenitrile
SMILESC/C(=N\O)c1cccc(OCCCC#N)c1
InChIInChI=1S/C12H14N2O2/c1-10(14-15)11-5-4-6-12(9-11)16-8-3-2-7-13/h4-6,9,15H,2-3,8H2,1H3/b14-10+
InChIKeyPLZPFRKMYSBBPH-GXDHUFHOSA-N
MW218.26 g/mol
LogP2.57
Rot. Bonds5

About 4-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]butanenitrile

4-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]butanenitrile (PubChem CID 24704400) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 4-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]butanenitrile.

Molecular Properties

Compound Name4-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]butanenitrile
PubChem CID24704400
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name4-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]butanenitrile
SMILESC/C(=N\O)c1cccc(OCCCC#N)c1
InChIInChI=1S/C12H14N2O2/c1-10(14-15)11-5-4-6-12(9-11)16-8-3-2-7-13/h4-6,9,15H,2-3,8H2,1H3/b14-10+
InChIKeyPLZPFRKMYSBBPH-GXDHUFHOSA-N
XLogP2.57
TPSA65.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-[1-(3-decoxyphenyl)ethylidene]hydroxylamine
CID 76999592
(NE)-N-[1-[3-[2-(dimethylamino)ethoxy]phenyl]ethylidene]hydroxylamine
CID 24701950
(NE)-N-[1-[3-(2-ethoxyethoxy)phenyl]ethylidene]hydroxylamine
CID 43457228
N-[1-[3-[2-(4-bromophenoxy)ethoxy]phenyl]ethylidene]hydroxylamine
CID 76999633
N-[1-[3-[2-(4-methoxyphenyl)ethoxy]phenyl]ethylidene]hydroxylamine
CID 77069669
(NE)-N-[1-[3-(2-morpholin-4-ylethoxy)phenyl]ethylidene]hydroxylamine
CID 43186630
methyl 3-(2-cyanoethoxy)benzoate
CID 69003479
4-[3-[(Z)-3-oxo-3-pyridin-3-ylprop-1-enyl]phenoxy]butanenitrile
CID 97464252
N-(3-cyanopropyl)-3-propoxybenzamide
CID 62920708
2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-N-prop-2-ynylacetamide
CID 24705629
3-(3-iodophenoxy)propanenitrile
CID 43087164
3-[[[3-(3-cyanopropoxy)phenyl]methylamino]methyl]-N-ethylbenzamide
CID 119109098

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]butanenitrile?
The IUPAC name of 4-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]butanenitrile (CID 24704400) is 4-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]butanenitrile.
What is the SMILES notation for 4-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]butanenitrile?
The canonical SMILES for 4-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]butanenitrile is C/C(=N\O)c1cccc(OCCCC#N)c1.
What is the InChIKey of 4-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]butanenitrile?
The InChIKey is PLZPFRKMYSBBPH-GXDHUFHOSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-10(14-15)11-5-4-6-12(9-11)16-8-3-2-7-13/h4-6,9,15H,2-3,8H2,1H3/b14-10+.
What are the key properties of 4-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]butanenitrile?
4-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]butanenitrile has a molecular weight of 218.26 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]butanenitrile is sourced from PubChem (CID 24704400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).