2-(3,4-dimethoxyphenyl)-2-(N-hydroxyanilino)acetonitrile

C16H16N2O3 — CID 139593798

IUPAC2-(3,4-dimethoxyphenyl)-2-(N-hydroxyanilino)acetonitrile
SMILESCOc1ccc(C(C#N)N(O)c2ccccc2)cc1OC
InChIInChI=1S/C16H16N2O3/c1-20-15-9-8-12(10-16(15)21-2)14(11-17)18(19)13-6-4-3-5-7-13/h3-10,14,19H,1-2H3
InChIKeyJJDGHEPIMRBNOP-UHFFFAOYSA-N
MW284.32 g/mol
LogP3.16
Rot. Bonds5

About 2-(3,4-dimethoxyphenyl)-2-(N-hydroxyanilino)acetonitrile

2-(3,4-dimethoxyphenyl)-2-(N-hydroxyanilino)acetonitrile (PubChem CID 139593798) has the molecular formula C16H16N2O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-2-(N-hydroxyanilino)acetonitrile.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-2-(N-hydroxyanilino)acetonitrile
PubChem CID139593798
Molecular FormulaC16H16N2O3
Molecular Weight284.32 g/mol
Exact Mass284.12
IUPAC Name2-(3,4-dimethoxyphenyl)-2-(N-hydroxyanilino)acetonitrile
SMILESCOc1ccc(C(C#N)N(O)c2ccccc2)cc1OC
InChIInChI=1S/C16H16N2O3/c1-20-15-9-8-12(10-16(15)21-2)14(11-17)18(19)13-6-4-3-5-7-13/h3-10,14,19H,1-2H3
InChIKeyJJDGHEPIMRBNOP-UHFFFAOYSA-N
XLogP3.16
TPSA65.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(N-hydroxyanilino)-2-(4-methoxyphenyl)acetonitrile
CID 101024506
(S)-(3,4-dimethoxyphenyl)-phenylmethanol
CID 7154230
1-(3,4-dimethoxyphenyl)-3-(N-methylanilino)propan-1-ol
CID 82073662
(Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(N-methylanilino)prop-2-enamide
CID 108847055
2-(3,4-dimethoxyphenyl)-3-(2-methylphenyl)-3-oxopropanenitrile
CID 57409743
1,2-bis(3,4-dimethoxyphenyl)ethane-1,2-diol
CID 11461770
N-[cyano-(3-hydroxy-4-methoxyphenyl)methyl]-N-methylacetamide
CID 82116395
2-(3,4-dimethoxyphenyl)-2-(2-hydroxyethoxy)acetonitrile
CID 103375794
2-(3,4-dimethoxyphenyl)-2-fluoroacetic acid
CID 53441736
(2R)-2-(azepan-1-ium-1-yl)-2-(3,4-dimethoxyphenyl)acetonitrile
CID 6942926
2-(3,4-dimethoxyphenyl)-2-trimethylsilyloxyacetonitrile
CID 13439664
2,2-bis(3,4-dimethoxyphenyl)-1-phenylethanone
CID 71357609

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-2-(N-hydroxyanilino)acetonitrile?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-2-(N-hydroxyanilino)acetonitrile (CID 139593798) is 2-(3,4-dimethoxyphenyl)-2-(N-hydroxyanilino)acetonitrile.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-2-(N-hydroxyanilino)acetonitrile?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-2-(N-hydroxyanilino)acetonitrile is COc1ccc(C(C#N)N(O)c2ccccc2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-2-(N-hydroxyanilino)acetonitrile?
The InChIKey is JJDGHEPIMRBNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-20-15-9-8-12(10-16(15)21-2)14(11-17)18(19)13-6-4-3-5-7-13/h3-10,14,19H,1-2H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-2-(N-hydroxyanilino)acetonitrile?
2-(3,4-dimethoxyphenyl)-2-(N-hydroxyanilino)acetonitrile has a molecular weight of 284.32 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-2-(N-hydroxyanilino)acetonitrile is sourced from PubChem (CID 139593798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).