5-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methoxyphenoxy]-2,2-dimethylpentanenitrile

C16H22N2O3 — CID 82002620

IUPAC5-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methoxyphenoxy]-2,2-dimethylpentanenitrile
SMILESCOc1ccc(/C(C)=N/O)c(OCCCC(C)(C)C#N)c1
InChIInChI=1S/C16H22N2O3/c1-12(18-19)14-7-6-13(20-4)10-15(14)21-9-5-8-16(2,3)11-17/h6-7,10,19H,5,8-9H2,1-4H3/b18-12+
InChIKeyNKXZFJMQKPHCPV-LDADJPATSA-N
MW290.36 g/mol
LogP3.60
Rot. Bonds7

About 5-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methoxyphenoxy]-2,2-dimethylpentanenitrile

5-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methoxyphenoxy]-2,2-dimethylpentanenitrile (PubChem CID 82002620) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 5-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methoxyphenoxy]-2,2-dimethylpentanenitrile.

Molecular Properties

Compound Name5-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methoxyphenoxy]-2,2-dimethylpentanenitrile
PubChem CID82002620
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name5-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methoxyphenoxy]-2,2-dimethylpentanenitrile
SMILESCOc1ccc(/C(C)=N/O)c(OCCCC(C)(C)C#N)c1
InChIInChI=1S/C16H22N2O3/c1-12(18-19)14-7-6-13(20-4)10-15(14)21-9-5-8-16(2,3)11-17/h6-7,10,19H,5,8-9H2,1-4H3/b18-12+
InChIKeyNKXZFJMQKPHCPV-LDADJPATSA-N
XLogP3.60
TPSA74.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

5-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methoxyphenoxy]pentan-1-ol
CID 82001458
5-(2-tert-butyl-4-methoxyphenoxy)-2,2-dimethylpentanenitrile
CID 65257858
6-(2-amino-4-methoxyphenoxy)-2,2-dimethylhexanenitrile
CID 106708281
4-[2-(hydroxymethyl)-5-methoxyphenoxy]-2,2-dimethylbutanenitrile
CID 65253720
6-[5-methoxy-2-(methylaminomethyl)phenoxy]-2,2-dimethylhexanenitrile
CID 106708799
3-[[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methoxyphenoxy]methyl]pentan-3-ol
CID 114494193
(NE)-N-[1-[4-methoxy-2-[2-(3-methylbutoxy)ethoxy]phenyl]ethylidene]hydroxylamine
CID 82002244
(NE)-N-[1-[2-(2,2-difluoroethoxy)-4-methoxyphenyl]ethylidene]hydroxylamine
CID 82001759
4-[2-(2-aminoethyl)-5-methoxyphenoxy]-2,2-dimethylbutanenitrile
CID 65252238
5-[2-(C-ethyl-N-hydroxycarbonimidoyl)phenoxy]-2,2-dimethylpentanenitrile
CID 77063014
(NE)-N-[1-[4-methoxy-2-[3-(oxolan-2-yl)propoxy]phenyl]ethylidene]hydroxylamine
CID 82003088
(NE)-N-[1-(4-methoxy-2-propan-2-yloxyphenyl)ethylidene]hydroxylamine
CID 82001380

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methoxyphenoxy]-2,2-dimethylpentanenitrile?
The IUPAC name of 5-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methoxyphenoxy]-2,2-dimethylpentanenitrile (CID 82002620) is 5-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methoxyphenoxy]-2,2-dimethylpentanenitrile.
What is the SMILES notation for 5-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methoxyphenoxy]-2,2-dimethylpentanenitrile?
The canonical SMILES for 5-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methoxyphenoxy]-2,2-dimethylpentanenitrile is COc1ccc(/C(C)=N/O)c(OCCCC(C)(C)C#N)c1.
What is the InChIKey of 5-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methoxyphenoxy]-2,2-dimethylpentanenitrile?
The InChIKey is NKXZFJMQKPHCPV-LDADJPATSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-12(18-19)14-7-6-13(20-4)10-15(14)21-9-5-8-16(2,3)11-17/h6-7,10,19H,5,8-9H2,1-4H3/b18-12+.
What are the key properties of 5-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methoxyphenoxy]-2,2-dimethylpentanenitrile?
5-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methoxyphenoxy]-2,2-dimethylpentanenitrile has a molecular weight of 290.36 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methoxyphenoxy]-2,2-dimethylpentanenitrile is sourced from PubChem (CID 82002620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).