2-[2-[hydroxy(oxido)amino]phenyl]-3-methoxybut-2-enenitrile

C11H11N2O3- — CID 163180848

IUPAC2-[2-[hydroxy(oxido)amino]phenyl]-3-methoxybut-2-enenitrile
SMILESCOC(C)=C(C#N)c1ccccc1N([O-])O
InChIInChI=1S/C11H11N2O3/c1-8(16-2)10(7-12)9-5-3-4-6-11(9)13(14)15/h3-6,14H,1-2H3/q-1
InChIKeyJGOZTOSIRFEZPU-UHFFFAOYSA-N
MW219.22 g/mol
LogP2.28
Rot. Bonds3

About 2-[2-[hydroxy(oxido)amino]phenyl]-3-methoxybut-2-enenitrile

2-[2-[hydroxy(oxido)amino]phenyl]-3-methoxybut-2-enenitrile (PubChem CID 163180848) has the molecular formula C11H11N2O3- and a molecular weight of 219.22 g/mol. Its IUPAC name is 2-[2-[hydroxy(oxido)amino]phenyl]-3-methoxybut-2-enenitrile.

Molecular Properties

Compound Name2-[2-[hydroxy(oxido)amino]phenyl]-3-methoxybut-2-enenitrile
PubChem CID163180848
Molecular FormulaC11H11N2O3-
Molecular Weight219.22 g/mol
Exact Mass219.08
IUPAC Name2-[2-[hydroxy(oxido)amino]phenyl]-3-methoxybut-2-enenitrile
SMILESCOC(C)=C(C#N)c1ccccc1N([O-])O
InChIInChI=1S/C11H11N2O3/c1-8(16-2)10(7-12)9-5-3-4-6-11(9)13(14)15/h3-6,14H,1-2H3/q-1
InChIKeyJGOZTOSIRFEZPU-UHFFFAOYSA-N
XLogP2.28
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.22
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[2-[hydroxy(oxido)amino]phenyl]-3-oxobutanenitrile
CID 163145926
1-cyano-N-methyl-N-(2-prop-1-en-2-ylphenyl)formamide
CID 102402426
methyl 2-[2-cyanoethyl(methyl)amino]benzoate
CID 60694305
2-[(2-chlorophenyl)-methoxymethylidene]propanedinitrile
CID 22308706
methyl 2-[methyl(prop-2-enyl)amino]benzoate
CID 60695038
1-(3-methoxybut-2-en-2-yl)-2-methylbenzene
CID 172691256
methyl 2-[1-cyanopropyl(methyl)amino]benzoate
CID 62027309
1-N,2-N-dimethoxy-1-N,2-N-dioxidobenzene-1,2-diamine
CID 163652520
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
2-(2-fluorophenyl)ethene-1,1,2-tricarbonitrile
CID 91181547
methyl 2-[methyl(2-oxopropyl)amino]benzoate
CID 117029506
2-methoxy-N,N-dimethyl-3-prop-1-en-2-ylaniline
CID 173049166

Frequently Asked Questions

What is the IUPAC name of 2-[2-[hydroxy(oxido)amino]phenyl]-3-methoxybut-2-enenitrile?
The IUPAC name of 2-[2-[hydroxy(oxido)amino]phenyl]-3-methoxybut-2-enenitrile (CID 163180848) is 2-[2-[hydroxy(oxido)amino]phenyl]-3-methoxybut-2-enenitrile.
What is the SMILES notation for 2-[2-[hydroxy(oxido)amino]phenyl]-3-methoxybut-2-enenitrile?
The canonical SMILES for 2-[2-[hydroxy(oxido)amino]phenyl]-3-methoxybut-2-enenitrile is COC(C)=C(C#N)c1ccccc1N([O-])O.
What is the InChIKey of 2-[2-[hydroxy(oxido)amino]phenyl]-3-methoxybut-2-enenitrile?
The InChIKey is JGOZTOSIRFEZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N2O3/c1-8(16-2)10(7-12)9-5-3-4-6-11(9)13(14)15/h3-6,14H,1-2H3/q-1.
What are the key properties of 2-[2-[hydroxy(oxido)amino]phenyl]-3-methoxybut-2-enenitrile?
2-[2-[hydroxy(oxido)amino]phenyl]-3-methoxybut-2-enenitrile has a molecular weight of 219.22 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[hydroxy(oxido)amino]phenyl]-3-methoxybut-2-enenitrile is sourced from PubChem (CID 163180848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).