(Z)-3-amino-3-(3-but-2-ynoxyphenyl)-2-hydrazinylprop-2-enenitrile

C13H14N4O — CID 170147895

IUPAC(Z)-3-amino-3-(3-but-2-ynoxyphenyl)-2-hydrazinylprop-2-enenitrile
SMILESCC#CCOc1cccc(/C(N)=C(\C#N)NN)c1
InChIInChI=1S/C13H14N4O/c1-2-3-7-18-11-6-4-5-10(8-11)13(15)12(9-14)17-16/h4-6,8,17H,7,15-16H2,1H3/b13-12-
InChIKeyGEZMQVFGLMZUQT-SEYXRHQNSA-N
MW242.28 g/mol
LogP0.70
Rot. Bonds4

About (Z)-3-amino-3-(3-but-2-ynoxyphenyl)-2-hydrazinylprop-2-enenitrile

(Z)-3-amino-3-(3-but-2-ynoxyphenyl)-2-hydrazinylprop-2-enenitrile (PubChem CID 170147895) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is (Z)-3-amino-3-(3-but-2-ynoxyphenyl)-2-hydrazinylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-amino-3-(3-but-2-ynoxyphenyl)-2-hydrazinylprop-2-enenitrile
PubChem CID170147895
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC Name(Z)-3-amino-3-(3-but-2-ynoxyphenyl)-2-hydrazinylprop-2-enenitrile
SMILESCC#CCOc1cccc(/C(N)=C(\C#N)NN)c1
InChIInChI=1S/C13H14N4O/c1-2-3-7-18-11-6-4-5-10(8-11)13(15)12(9-14)17-16/h4-6,8,17H,7,15-16H2,1H3/b13-12-
InChIKeyGEZMQVFGLMZUQT-SEYXRHQNSA-N
XLogP0.70
TPSA97.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-amino-2-hydrazinyl-3-[3-[(4-methylcyclohexyl)methoxy]phenyl]prop-2-enenitrile
CID 170147982
(Z)-3-amino-2-hydrazinyl-3-[3-(thiophen-3-ylmethoxy)phenyl]prop-2-enenitrile
CID 170147919
(Z)-3-amino-2-hydrazinyl-3-[3-(1,3-thiazol-2-ylmethoxy)phenyl]prop-2-enenitrile
CID 170148001
(Z)-3-amino-3-[3-[(5-chloro-2-methylphenyl)methoxy]phenyl]-2-hydrazinylprop-2-enenitrile
CID 170148061
(Z)-3-amino-2-hydrazinyl-3-[3-(1,3-thiazol-5-ylmethoxy)phenyl]prop-2-enenitrile
CID 170148066
(Z)-3-amino-2-hydrazinyl-3-[3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]prop-2-enenitrile
CID 170147977
(Z)-3-amino-2-hydrazinyl-3-[3-[(2-methylindazol-3-yl)methoxy]phenyl]prop-2-enenitrile
CID 170148044
(Z)-3-amino-2-hydrazinyl-3-[3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methoxy]phenyl]prop-2-enenitrile
CID 170148040
(Z)-3-[3-(3-acetylphenyl)phenyl]-3-amino-2-hydrazinylprop-2-enenitrile
CID 170147689
(Z)-3-amino-2-hydrazinyl-3-[3-[4-(hydroxymethyl)phenyl]phenyl]prop-2-enenitrile
CID 170147683
(Z)-3-amino-2-hydrazinyl-3-[3-(2-phenoxyphenyl)phenyl]prop-2-enenitrile
CID 170147796
3-but-2-ynoxybenzonitrile;3-[4-(3-cyanophenoxy)but-2-ynoxy]benzonitrile;methane
CID 157450705

Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-3-(3-but-2-ynoxyphenyl)-2-hydrazinylprop-2-enenitrile?
The IUPAC name of (Z)-3-amino-3-(3-but-2-ynoxyphenyl)-2-hydrazinylprop-2-enenitrile (CID 170147895) is (Z)-3-amino-3-(3-but-2-ynoxyphenyl)-2-hydrazinylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-amino-3-(3-but-2-ynoxyphenyl)-2-hydrazinylprop-2-enenitrile?
The canonical SMILES for (Z)-3-amino-3-(3-but-2-ynoxyphenyl)-2-hydrazinylprop-2-enenitrile is CC#CCOc1cccc(/C(N)=C(\C#N)NN)c1.
What is the InChIKey of (Z)-3-amino-3-(3-but-2-ynoxyphenyl)-2-hydrazinylprop-2-enenitrile?
The InChIKey is GEZMQVFGLMZUQT-SEYXRHQNSA-N. The full InChI is InChI=1S/C13H14N4O/c1-2-3-7-18-11-6-4-5-10(8-11)13(15)12(9-14)17-16/h4-6,8,17H,7,15-16H2,1H3/b13-12-.
What are the key properties of (Z)-3-amino-3-(3-but-2-ynoxyphenyl)-2-hydrazinylprop-2-enenitrile?
(Z)-3-amino-3-(3-but-2-ynoxyphenyl)-2-hydrazinylprop-2-enenitrile has a molecular weight of 242.28 g/mol, XLogP of 0.70, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-3-(3-but-2-ynoxyphenyl)-2-hydrazinylprop-2-enenitrile is sourced from PubChem (CID 170147895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).