4-(2-methanehydrazonoyl-6-methoxyphenoxy)butanenitrile

C12H15N3O2 — CID 168530651

IUPAC4-(2-methanehydrazonoyl-6-methoxyphenoxy)butanenitrile
SMILESCOc1cccc(C=NN)c1OCCCC#N
InChIInChI=1S/C12H15N3O2/c1-16-11-6-4-5-10(9-15-14)12(11)17-8-3-2-7-13/h4-6,9H,2-3,8,14H2,1H3
InChIKeyNZPWOHLHSOKBRC-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.67
Rot. Bonds6

About 4-(2-methanehydrazonoyl-6-methoxyphenoxy)butanenitrile

4-(2-methanehydrazonoyl-6-methoxyphenoxy)butanenitrile (PubChem CID 168530651) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 4-(2-methanehydrazonoyl-6-methoxyphenoxy)butanenitrile.

Molecular Properties

Compound Name4-(2-methanehydrazonoyl-6-methoxyphenoxy)butanenitrile
PubChem CID168530651
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name4-(2-methanehydrazonoyl-6-methoxyphenoxy)butanenitrile
SMILESCOc1cccc(C=NN)c1OCCCC#N
InChIInChI=1S/C12H15N3O2/c1-16-11-6-4-5-10(9-15-14)12(11)17-8-3-2-7-13/h4-6,9H,2-3,8,14H2,1H3
InChIKeyNZPWOHLHSOKBRC-UHFFFAOYSA-N
XLogP1.67
TPSA80.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3-methoxy-2-(3-methylbutoxy)phenyl]methylidenehydrazine
CID 168529237
4-(2-ethoxy-6-formylphenoxy)butanenitrile
CID 43366511
[2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazine
CID 168529917
2-[(2-butoxy-3-methoxyphenyl)methylideneamino]guanidine
CID 168592546
2-[(2-hexoxy-3-methoxyphenyl)methylideneamino]guanidine
CID 168590982
N-[[3-methoxy-2-(2-phenoxyethoxy)phenyl]methylidene]hydroxylamine
CID 22682151
(NE)-N-[(2-ethoxy-3-methoxyphenyl)methylidene]hydroxylamine
CID 23722991
2-[2-[(3-methoxy-2-propoxyphenyl)methylidene]hydrazinyl]ethanol
CID 110839989
5-[2-(3-cyanopropoxy)-3-methoxyphenyl]-2H-triazole-4-carboxamide
CID 169403937
2-amino-4-[2-(3-cyanopropoxy)-3-methoxyphenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406948
manganese(2+);2-methanehydrazonoyl-6-methoxyphenol;dichloride
CID 162116939
(NE)-N-[(3-methoxy-2-prop-2-ynoxyphenyl)methylidene]hydroxylamine
CID 10104391

Frequently Asked Questions

What is the IUPAC name of 4-(2-methanehydrazonoyl-6-methoxyphenoxy)butanenitrile?
The IUPAC name of 4-(2-methanehydrazonoyl-6-methoxyphenoxy)butanenitrile (CID 168530651) is 4-(2-methanehydrazonoyl-6-methoxyphenoxy)butanenitrile.
What is the SMILES notation for 4-(2-methanehydrazonoyl-6-methoxyphenoxy)butanenitrile?
The canonical SMILES for 4-(2-methanehydrazonoyl-6-methoxyphenoxy)butanenitrile is COc1cccc(C=NN)c1OCCCC#N.
What is the InChIKey of 4-(2-methanehydrazonoyl-6-methoxyphenoxy)butanenitrile?
The InChIKey is NZPWOHLHSOKBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-16-11-6-4-5-10(9-15-14)12(11)17-8-3-2-7-13/h4-6,9H,2-3,8,14H2,1H3.
What are the key properties of 4-(2-methanehydrazonoyl-6-methoxyphenoxy)butanenitrile?
4-(2-methanehydrazonoyl-6-methoxyphenoxy)butanenitrile has a molecular weight of 233.27 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methanehydrazonoyl-6-methoxyphenoxy)butanenitrile is sourced from PubChem (CID 168530651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).