calcium;3-(4-amino-2-chlorophenoxy)benzonitrile;dichloride

C13H9CaCl3N2O — CID 172810824

IUPACcalcium;3-(4-amino-2-chlorophenoxy)benzonitrile;dichloride
SMILESN#Cc1cccc(Oc2ccc(N)cc2Cl)c1.[Ca+2].[Cl-].[Cl-]
InChIInChI=1S/C13H9ClN2O.Ca.2ClH/c14-12-7-10(16)4-5-13(12)17-11-3-1-2-9(6-11)8-15;;;/h1-7H,16H2;;2*1H/q;+2;;/p-2
InChIKeySDNPZMVLEGXGCL-UHFFFAOYSA-L
MW355.67 g/mol
LogP-2.79
Rot. Bonds2

About calcium;3-(4-amino-2-chlorophenoxy)benzonitrile;dichloride

calcium;3-(4-amino-2-chlorophenoxy)benzonitrile;dichloride (PubChem CID 172810824) has the molecular formula C13H9CaCl3N2O and a molecular weight of 355.67 g/mol. Its IUPAC name is calcium;3-(4-amino-2-chlorophenoxy)benzonitrile;dichloride.

Molecular Properties

Compound Namecalcium;3-(4-amino-2-chlorophenoxy)benzonitrile;dichloride
PubChem CID172810824
Molecular FormulaC13H9CaCl3N2O
Molecular Weight355.67 g/mol
Exact Mass353.94
IUPAC Namecalcium;3-(4-amino-2-chlorophenoxy)benzonitrile;dichloride
SMILESN#Cc1cccc(Oc2ccc(N)cc2Cl)c1.[Ca+2].[Cl-].[Cl-]
InChIInChI=1S/C13H9ClN2O.Ca.2ClH/c14-12-7-10(16)4-5-13(12)17-11-3-1-2-9(6-11)8-15;;;/h1-7H,16H2;;2*1H/q;+2;;/p-2
InChIKeySDNPZMVLEGXGCL-UHFFFAOYSA-L
XLogP-2.79
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.67
LogP ≤ 5-2.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-(3-cyanophenoxy)benzonitrile
CID 55179484
3-(2-chlorophenoxy)benzonitrile
CID 22148146
3-(4-amino-2-chlorophenoxy)-5-methoxybenzonitrile
CID 103566323
3-chloro-4-(3-cyanophenoxy)benzoic acid
CID 81151688
5-amino-2-(3-cyanophenoxy)benzenesulfonamide
CID 78985266
3-[5-amino-2-(3-chlorophenyl)phenoxy]benzonitrile
CID 123782537
3-(4-acetyl-2-chlorophenoxy)benzonitrile
CID 55131875
3-(4-amino-5-chloro-2-methylphenoxy)benzonitrile
CID 113334441
3-(2,5-dichlorophenoxy)benzonitrile
CID 86153533
3-chloro-4-pyridin-3-yloxybenzonitrile
CID 63088061
3-[5-amino-2-(3,5-difluorophenyl)phenoxy]benzonitrile
CID 123333877
3-chloro-4-pyridin-3-yloxyaniline;dihydrochloride
CID 45075256

Frequently Asked Questions

What is the IUPAC name of calcium;3-(4-amino-2-chlorophenoxy)benzonitrile;dichloride?
The IUPAC name of calcium;3-(4-amino-2-chlorophenoxy)benzonitrile;dichloride (CID 172810824) is calcium;3-(4-amino-2-chlorophenoxy)benzonitrile;dichloride.
What is the SMILES notation for calcium;3-(4-amino-2-chlorophenoxy)benzonitrile;dichloride?
The canonical SMILES for calcium;3-(4-amino-2-chlorophenoxy)benzonitrile;dichloride is N#Cc1cccc(Oc2ccc(N)cc2Cl)c1.[Ca+2].[Cl-].[Cl-].
What is the InChIKey of calcium;3-(4-amino-2-chlorophenoxy)benzonitrile;dichloride?
The InChIKey is SDNPZMVLEGXGCL-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H9ClN2O.Ca.2ClH/c14-12-7-10(16)4-5-13(12)17-11-3-1-2-9(6-11)8-15;;;/h1-7H,16H2;;2*1H/q;+2;;/p-2.
What are the key properties of calcium;3-(4-amino-2-chlorophenoxy)benzonitrile;dichloride?
calcium;3-(4-amino-2-chlorophenoxy)benzonitrile;dichloride has a molecular weight of 355.67 g/mol, XLogP of -2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;3-(4-amino-2-chlorophenoxy)benzonitrile;dichloride is sourced from PubChem (CID 172810824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).