(2Z)-2-[(4-tert-butylphenyl)-[hydroxy(methyl)amino]methylidene]-3-oxobutanenitrile

C16H20N2O2 — CID 167069685

IUPAC(2Z)-2-[(4-tert-butylphenyl)-[hydroxy(methyl)amino]methylidene]-3-oxobutanenitrile
SMILESCC(=O)/C(C#N)=C(/c1ccc(C(C)(C)C)cc1)N(C)O
InChIInChI=1S/C16H20N2O2/c1-11(19)14(10-17)15(18(5)20)12-6-8-13(9-7-12)16(2,3)4/h6-9,20H,1-5H3/b15-14-
InChIKeySIZFTCAYCGDFDX-PFONDFGASA-N
MW272.35 g/mol
LogP3.13
Rot. Bonds3

About (2Z)-2-[(4-tert-butylphenyl)-[hydroxy(methyl)amino]methylidene]-3-oxobutanenitrile

(2Z)-2-[(4-tert-butylphenyl)-[hydroxy(methyl)amino]methylidene]-3-oxobutanenitrile (PubChem CID 167069685) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is (2Z)-2-[(4-tert-butylphenyl)-[hydroxy(methyl)amino]methylidene]-3-oxobutanenitrile.

Molecular Properties

Compound Name(2Z)-2-[(4-tert-butylphenyl)-[hydroxy(methyl)amino]methylidene]-3-oxobutanenitrile
PubChem CID167069685
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name(2Z)-2-[(4-tert-butylphenyl)-[hydroxy(methyl)amino]methylidene]-3-oxobutanenitrile
SMILESCC(=O)/C(C#N)=C(/c1ccc(C(C)(C)C)cc1)N(C)O
InChIInChI=1S/C16H20N2O2/c1-11(19)14(10-17)15(18(5)20)12-6-8-13(9-7-12)16(2,3)4/h6-9,20H,1-5H3/b15-14-
InChIKeySIZFTCAYCGDFDX-PFONDFGASA-N
XLogP3.13
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-tert-butylphenyl)-2-cyano-3-hydroxybut-2-enamide
CID 67933363
(E)-2-(4-tert-butylphenyl)-3-(dimethylamino)prop-2-enenitrile
CID 163353821
CID 175176965
CID 175176965
N-[(4-tert-butylphenyl)methyl]-1-cyano-N-methylformamide
CID 115172283
4-tert-butylbenzoic acid;copper
CID 67780260
CID 67550053
CID 67550053
copper 4-tert-butylbenzoic acid
CID 54604773
N'-(4-tert-butylbenzoyl)-4-cyanobenzohydrazide
CID 7980032
2,3-bis(4-tert-butylbenzoyl)-1,4-bis(4-tert-butylphenyl)but-2-ene-1,4-dione
CID 15471929
CID 157428380
CID 157428380
2-[[2-(4-tert-butylphenyl)-2-oxoacetyl]-methylamino]acetic acid
CID 167923178
4-(4-tert-butylphenyl)-3-methyl-4-oxobutanenitrile
CID 54945510

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(4-tert-butylphenyl)-[hydroxy(methyl)amino]methylidene]-3-oxobutanenitrile?
The IUPAC name of (2Z)-2-[(4-tert-butylphenyl)-[hydroxy(methyl)amino]methylidene]-3-oxobutanenitrile (CID 167069685) is (2Z)-2-[(4-tert-butylphenyl)-[hydroxy(methyl)amino]methylidene]-3-oxobutanenitrile.
What is the SMILES notation for (2Z)-2-[(4-tert-butylphenyl)-[hydroxy(methyl)amino]methylidene]-3-oxobutanenitrile?
The canonical SMILES for (2Z)-2-[(4-tert-butylphenyl)-[hydroxy(methyl)amino]methylidene]-3-oxobutanenitrile is CC(=O)/C(C#N)=C(/c1ccc(C(C)(C)C)cc1)N(C)O.
What is the InChIKey of (2Z)-2-[(4-tert-butylphenyl)-[hydroxy(methyl)amino]methylidene]-3-oxobutanenitrile?
The InChIKey is SIZFTCAYCGDFDX-PFONDFGASA-N. The full InChI is InChI=1S/C16H20N2O2/c1-11(19)14(10-17)15(18(5)20)12-6-8-13(9-7-12)16(2,3)4/h6-9,20H,1-5H3/b15-14-.
What are the key properties of (2Z)-2-[(4-tert-butylphenyl)-[hydroxy(methyl)amino]methylidene]-3-oxobutanenitrile?
(2Z)-2-[(4-tert-butylphenyl)-[hydroxy(methyl)amino]methylidene]-3-oxobutanenitrile has a molecular weight of 272.35 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(4-tert-butylphenyl)-[hydroxy(methyl)amino]methylidene]-3-oxobutanenitrile is sourced from PubChem (CID 167069685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).