2-(1,3-benzodioxol-5-yl)-N-[4-(dimethylamino)phenyl]-2-oxoethanimidoyl cyanide

C18H15N3O3 — CID 134103507

IUPAC2-(1,3-benzodioxol-5-yl)-N-[4-(dimethylamino)phenyl]-2-oxoethanimidoyl cyanide
SMILESCN(C)c1ccc(/N=C(\C#N)C(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H15N3O3/c1-21(2)14-6-4-13(5-7-14)20-15(10-19)18(22)12-3-8-16-17(9-12)24-11-23-16/h3-9H,11H2,1-2H3/b20-15+
InChIKeyNMCDFLPGXMWMHH-HMMYKYKNSA-N
MW321.34 g/mol
LogP2.96
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-N-[4-(dimethylamino)phenyl]-2-oxoethanimidoyl cyanide

2-(1,3-benzodioxol-5-yl)-N-[4-(dimethylamino)phenyl]-2-oxoethanimidoyl cyanide (PubChem CID 134103507) has the molecular formula C18H15N3O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[4-(dimethylamino)phenyl]-2-oxoethanimidoyl cyanide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[4-(dimethylamino)phenyl]-2-oxoethanimidoyl cyanide
PubChem CID134103507
Molecular FormulaC18H15N3O3
Molecular Weight321.34 g/mol
Exact Mass321.11
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[4-(dimethylamino)phenyl]-2-oxoethanimidoyl cyanide
SMILESCN(C)c1ccc(/N=C(\C#N)C(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H15N3O3/c1-21(2)14-6-4-13(5-7-14)20-15(10-19)18(22)12-3-8-16-17(9-12)24-11-23-16/h3-9H,11H2,1-2H3/b20-15+
InChIKeyNMCDFLPGXMWMHH-HMMYKYKNSA-N
XLogP2.96
TPSA74.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-(dimethylamino)phenyl]-2-(4-methoxyphenyl)-2-oxoethanimidoyl cyanide
CID 175672875
1,3-benzodioxol-5-yl-[4-(dimethylamino)phenyl]methanone
CID 146006397
2-(1,3-benzodioxol-5-yl)-2-oxoacetyl chloride
CID 11052984
1-(1,3-benzodioxol-5-yl)-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one
CID 747975
1,3-benzodioxol-5-ylmethyl 4-(dimethylamino)benzoate
CID 6459912
3-[[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-methylamino]propanenitrile
CID 60678833
(Z)-2-(1,3-benzodioxole-5-carbonyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 47046491
N-(4-aminophenyl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 28894383
N-[4-(dimethylamino)phenyl]naphthalene-2-carboximidoyl cyanide
CID 101125185
2-(1,3-benzodioxol-5-yl)-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide
CID 75404810
N-(chloromethyl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 10331338
1-(1,3-benzodioxole-5-carbonyl)cyclopropane-1-carbonitrile
CID 116920811

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[4-(dimethylamino)phenyl]-2-oxoethanimidoyl cyanide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[4-(dimethylamino)phenyl]-2-oxoethanimidoyl cyanide (CID 134103507) is 2-(1,3-benzodioxol-5-yl)-N-[4-(dimethylamino)phenyl]-2-oxoethanimidoyl cyanide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[4-(dimethylamino)phenyl]-2-oxoethanimidoyl cyanide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[4-(dimethylamino)phenyl]-2-oxoethanimidoyl cyanide is CN(C)c1ccc(/N=C(\C#N)C(=O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[4-(dimethylamino)phenyl]-2-oxoethanimidoyl cyanide?
The InChIKey is NMCDFLPGXMWMHH-HMMYKYKNSA-N. The full InChI is InChI=1S/C18H15N3O3/c1-21(2)14-6-4-13(5-7-14)20-15(10-19)18(22)12-3-8-16-17(9-12)24-11-23-16/h3-9H,11H2,1-2H3/b20-15+.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[4-(dimethylamino)phenyl]-2-oxoethanimidoyl cyanide?
2-(1,3-benzodioxol-5-yl)-N-[4-(dimethylamino)phenyl]-2-oxoethanimidoyl cyanide has a molecular weight of 321.34 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-[4-(dimethylamino)phenyl]-2-oxoethanimidoyl cyanide is sourced from PubChem (CID 134103507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).