4-hydroxy-2-methoxybenzonitrile;O-[(2-methylpyrimidin-5-yl)methyl]hydroxylamine;molecular hydrogen;1,1,3,3-tetramethylcyclobutane

C22H34N4O3 — CID 176992989

IUPAC4-hydroxy-2-methoxybenzonitrile;O-[(2-methylpyrimidin-5-yl)methyl]hydroxylamine;molecular hydrogen;1,1,3,3-tetramethylcyclobutane
SMILESCC1(C)CC(C)(C)C1.COc1cc(O)ccc1C#N.Cc1ncc(CON)cn1.[H][H]
InChIInChI=1S/C8H7NO2.C8H16.C6H9N3O.H2/c1-11-8-4-7(10)3-2-6(8)5-9;1-7(2)5-8(3,4)6-7;1-5-8-2-6(3-9-5)4-10-7;/h2-4,10H,1H3;5-6H2,1-4H3;2-3H,4,7H2,1H3;1H
InChIKeyAPHUMSFCHOEVIL-UHFFFAOYSA-N
MW402.54 g/mol
LogP4.53
Rot. Bonds3

About 4-hydroxy-2-methoxybenzonitrile;O-[(2-methylpyrimidin-5-yl)methyl]hydroxylamine;molecular hydrogen;1,1,3,3-tetramethylcyclobutane

4-hydroxy-2-methoxybenzonitrile;O-[(2-methylpyrimidin-5-yl)methyl]hydroxylamine;molecular hydrogen;1,1,3,3-tetramethylcyclobutane (PubChem CID 176992989) has the molecular formula C22H34N4O3 and a molecular weight of 402.54 g/mol. Its IUPAC name is 4-hydroxy-2-methoxybenzonitrile;O-[(2-methylpyrimidin-5-yl)methyl]hydroxylamine;molecular hydrogen;1,1,3,3-tetramethylcyclobutane.

Molecular Properties

Compound Name4-hydroxy-2-methoxybenzonitrile;O-[(2-methylpyrimidin-5-yl)methyl]hydroxylamine;molecular hydrogen;1,1,3,3-tetramethylcyclobutane
PubChem CID176992989
Molecular FormulaC22H34N4O3
Molecular Weight402.54 g/mol
Exact Mass402.26
IUPAC Name4-hydroxy-2-methoxybenzonitrile;O-[(2-methylpyrimidin-5-yl)methyl]hydroxylamine;molecular hydrogen;1,1,3,3-tetramethylcyclobutane
SMILESCC1(C)CC(C)(C)C1.COc1cc(O)ccc1C#N.Cc1ncc(CON)cn1.[H][H]
InChIInChI=1S/C8H7NO2.C8H16.C6H9N3O.H2/c1-11-8-4-7(10)3-2-6(8)5-9;1-7(2)5-8(3,4)6-7;1-5-8-2-6(3-9-5)4-10-7;/h2-4,10H,1H3;5-6H2,1-4H3;2-3H,4,7H2,1H3;1H
InChIKeyAPHUMSFCHOEVIL-UHFFFAOYSA-N
XLogP4.53
TPSA114.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-hydroxy-2-methoxybenzonitrile;O-[(2-methylpyrimidin-5-yl)methyl]hydroxylamine;molecular hydrogen;1,1,3,3-tetramethylcyclobutane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide;4-hydroxy-2-methoxybenzonitrile
CID 176992830
5-(aminooxymethyl)-3-hydroxy-2-methoxybenzonitrile
CID 117284338
4-[(5,6-dimethoxypyrazin-2-yl)sulfanylmethyl]-2-methoxybenzonitrile
CID 166951566
4-[(2-amino-6-methyl-3-pyridinyl)oxymethyl]-2-methoxybenzonitrile
CID 106785823
2-methoxy-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzonitrile
CID 106791594
5-hydroxy-2-[(4-methoxyphenyl)methoxy]benzonitrile
CID 71661271
ethane;4-methoxy-6-methylpyridine-3-carbonitrile
CID 145106388
2-methoxy-4-(pyridin-3-yloxymethyl)benzonitrile
CID 106794520
5-[(3-hydroxyphenyl)sulfanylmethyl]-2-methoxybenzonitrile
CID 104590579
2-methoxy-4-[(2,4,5-trichlorophenoxy)methyl]benzonitrile
CID 106788537
3-fluoro-4-[2-(4-hydroxy-2-methoxyphenyl)ethynyl]benzonitrile
CID 121271360
4-(iodomethyl)-2-methoxybenzonitrile
CID 106794525

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-methoxybenzonitrile;O-[(2-methylpyrimidin-5-yl)methyl]hydroxylamine;molecular hydrogen;1,1,3,3-tetramethylcyclobutane?
The IUPAC name of 4-hydroxy-2-methoxybenzonitrile;O-[(2-methylpyrimidin-5-yl)methyl]hydroxylamine;molecular hydrogen;1,1,3,3-tetramethylcyclobutane (CID 176992989) is 4-hydroxy-2-methoxybenzonitrile;O-[(2-methylpyrimidin-5-yl)methyl]hydroxylamine;molecular hydrogen;1,1,3,3-tetramethylcyclobutane.
What is the SMILES notation for 4-hydroxy-2-methoxybenzonitrile;O-[(2-methylpyrimidin-5-yl)methyl]hydroxylamine;molecular hydrogen;1,1,3,3-tetramethylcyclobutane?
The canonical SMILES for 4-hydroxy-2-methoxybenzonitrile;O-[(2-methylpyrimidin-5-yl)methyl]hydroxylamine;molecular hydrogen;1,1,3,3-tetramethylcyclobutane is CC1(C)CC(C)(C)C1.COc1cc(O)ccc1C#N.Cc1ncc(CON)cn1.[H][H].
What is the InChIKey of 4-hydroxy-2-methoxybenzonitrile;O-[(2-methylpyrimidin-5-yl)methyl]hydroxylamine;molecular hydrogen;1,1,3,3-tetramethylcyclobutane?
The InChIKey is APHUMSFCHOEVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO2.C8H16.C6H9N3O.H2/c1-11-8-4-7(10)3-2-6(8)5-9;1-7(2)5-8(3,4)6-7;1-5-8-2-6(3-9-5)4-10-7;/h2-4,10H,1H3;5-6H2,1-4H3;2-3H,4,7H2,1H3;1H.
What are the key properties of 4-hydroxy-2-methoxybenzonitrile;O-[(2-methylpyrimidin-5-yl)methyl]hydroxylamine;molecular hydrogen;1,1,3,3-tetramethylcyclobutane?
4-hydroxy-2-methoxybenzonitrile;O-[(2-methylpyrimidin-5-yl)methyl]hydroxylamine;molecular hydrogen;1,1,3,3-tetramethylcyclobutane has a molecular weight of 402.54 g/mol, XLogP of 4.53, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-methoxybenzonitrile;O-[(2-methylpyrimidin-5-yl)methyl]hydroxylamine;molecular hydrogen;1,1,3,3-tetramethylcyclobutane is sourced from PubChem (CID 176992989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).