2-[[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]phenoxy]methyl]benzonitrile

C17H16N2O2 — CID 43185658

IUPAC2-[[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]phenoxy]methyl]benzonitrile
SMILESCC/C(=N\O)c1ccc(OCc2ccccc2C#N)cc1
InChIInChI=1S/C17H16N2O2/c1-2-17(19-20)13-7-9-16(10-8-13)21-12-15-6-4-3-5-14(15)11-18/h3-10,20H,2,12H2,1H3/b19-17+
InChIKeyAWLZMRNIKADTBG-HTXNQAPBSA-N
MW280.33 g/mol
LogP3.73
Rot. Bonds5

About 2-[[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]phenoxy]methyl]benzonitrile

2-[[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]phenoxy]methyl]benzonitrile (PubChem CID 43185658) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-[[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]phenoxy]methyl]benzonitrile
PubChem CID43185658
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name2-[[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]phenoxy]methyl]benzonitrile
SMILESCC/C(=N\O)c1ccc(OCc2ccccc2C#N)cc1
InChIInChI=1S/C17H16N2O2/c1-2-17(19-20)13-7-9-16(10-8-13)21-12-15-6-4-3-5-14(15)11-18/h3-10,20H,2,12H2,1H3/b19-17+
InChIKeyAWLZMRNIKADTBG-HTXNQAPBSA-N
XLogP3.73
TPSA65.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.73
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

(NE)-N-[1-[4-[(2-nitrophenyl)methoxy]phenyl]propylidene]hydroxylamine
CID 43822637
3-[[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]phenoxy]methyl]benzonitrile
CID 43185656
(NZ)-N-[1-[4-[(3-chloro-2-fluorophenyl)methoxy]phenyl]propylidene]hydroxylamine
CID 102856118
N-[1-[4-[(2,5-dimethylphenyl)methoxy]phenyl]propylidene]hydroxylamine
CID 76999556
1-[[4-[(2-cyanophenyl)methoxy]benzoyl]amino]-3-methylurea
CID 86835841
methyl N-[4-[(2-cyanophenyl)methoxy]phenyl]carbamate
CID 47059942
2-[(3-methyl-4-propan-2-ylphenoxy)methyl]benzonitrile
CID 22688246
N-butyl-4-[(2-cyanophenyl)methoxy]-N-(2-hydroxyethyl)benzamide
CID 78872335
2-[[4-(4-methylpiperidine-1-carbothioyl)phenoxy]methyl]benzonitrile
CID 1260894
(NE)-N-[1-(4-methoxyphenyl)propylidene]hydroxylamine
CID 13182701
N-[1-[4-[(2-methylphenyl)methoxy]phenyl]ethylidene]hydroxylamine
CID 74598649
2-chloro-4-[(2-cyanophenyl)methoxy]benzonitrile
CID 102674643

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]phenoxy]methyl]benzonitrile (CID 43185658) is 2-[[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]phenoxy]methyl]benzonitrile is CC/C(=N\O)c1ccc(OCc2ccccc2C#N)cc1.
What is the InChIKey of 2-[[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]phenoxy]methyl]benzonitrile?
The InChIKey is AWLZMRNIKADTBG-HTXNQAPBSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-2-17(19-20)13-7-9-16(10-8-13)21-12-15-6-4-3-5-14(15)11-18/h3-10,20H,2,12H2,1H3/b19-17+.
What are the key properties of 2-[[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]phenoxy]methyl]benzonitrile?
2-[[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]phenoxy]methyl]benzonitrile has a molecular weight of 280.33 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 43185658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).