4-(3,4-dichlorophenyl)-4-(methoxyamino)but-3-enenitrile

C11H10Cl2N2O — CID 90694101

IUPAC4-(3,4-dichlorophenyl)-4-(methoxyamino)but-3-enenitrile
SMILESCONC(=CCC#N)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H10Cl2N2O/c1-16-15-11(3-2-6-14)8-4-5-9(12)10(13)7-8/h3-5,7,15H,2H2,1H3
InChIKeyWXXRSTUMOZBNJS-UHFFFAOYSA-N
MW257.12 g/mol
LogP3.40
Rot. Bonds4

About 4-(3,4-dichlorophenyl)-4-(methoxyamino)but-3-enenitrile

4-(3,4-dichlorophenyl)-4-(methoxyamino)but-3-enenitrile (PubChem CID 90694101) has the molecular formula C11H10Cl2N2O and a molecular weight of 257.12 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-4-(methoxyamino)but-3-enenitrile.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-4-(methoxyamino)but-3-enenitrile
PubChem CID90694101
Molecular FormulaC11H10Cl2N2O
Molecular Weight257.12 g/mol
Exact Mass256.02
IUPAC Name4-(3,4-dichlorophenyl)-4-(methoxyamino)but-3-enenitrile
SMILESCONC(=CCC#N)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H10Cl2N2O/c1-16-15-11(3-2-6-14)8-4-5-9(12)10(13)7-8/h3-5,7,15H,2H2,1H3
InChIKeyWXXRSTUMOZBNJS-UHFFFAOYSA-N
XLogP3.40
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.12
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4-fluorophenyl)-N-methoxyethenamine
CID 57049882
1-(4-chloro-3-fluorophenyl)-N-methoxyethenamine
CID 57065375
(E)-1-(3,4-dichlorophenyl)-2-fluoroprop-1-en-1-amine
CID 166922645
N-(3,4-dichloro-benzyl)-O-methyl-hydroxylamine
CID 12147061
1-(2,4-dichlorophenyl)-N-methoxyethenamine
CID 57036763
1-(3,4-dichlorophenyl)-N-methoxyethenamine
CID 57063680
1-(3-chlorophenyl)-N-methoxyethenamine
CID 57106527
2-[1-(4-Chlorophenyl)ethenylamino]oxyacetonitrile
CID 57109794
N-[1-(3,4-dichlorophenyl)ethenylamino]oxyacetamide
CID 57203187
2-bromo-1-(4-chlorophenyl)-N-methoxyethenamine
CID 57227799
1-(4-chlorophenyl)-N-methoxyethenamine
CID 57258971
(E)-3-amino-3-(3,4-dichlorophenyl)prop-2-enenitrile
CID 67179991

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)-4-(methoxyamino)but-3-enenitrile?
The IUPAC name of 4-(3,4-dichlorophenyl)-4-(methoxyamino)but-3-enenitrile (CID 90694101) is 4-(3,4-dichlorophenyl)-4-(methoxyamino)but-3-enenitrile.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-4-(methoxyamino)but-3-enenitrile?
The canonical SMILES for 4-(3,4-dichlorophenyl)-4-(methoxyamino)but-3-enenitrile is CONC(=CCC#N)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-(3,4-dichlorophenyl)-4-(methoxyamino)but-3-enenitrile?
The InChIKey is WXXRSTUMOZBNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2N2O/c1-16-15-11(3-2-6-14)8-4-5-9(12)10(13)7-8/h3-5,7,15H,2H2,1H3.
What are the key properties of 4-(3,4-dichlorophenyl)-4-(methoxyamino)but-3-enenitrile?
4-(3,4-dichlorophenyl)-4-(methoxyamino)but-3-enenitrile has a molecular weight of 257.12 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-4-(methoxyamino)but-3-enenitrile is sourced from PubChem (CID 90694101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).