4-(4-aminophenoxy)-2-chlorobenzonitrile

C13H9ClN2O — CID 62945049

IUPAC4-(4-aminophenoxy)-2-chlorobenzonitrile
SMILESN#Cc1ccc(Oc2ccc(N)cc2)cc1Cl
InChIInChI=1S/C13H9ClN2O/c14-13-7-12(4-1-9(13)8-15)17-11-5-2-10(16)3-6-11/h1-7H,16H2
InChIKeyHSVZDVOYLDFQFU-UHFFFAOYSA-N
MW244.68 g/mol
LogP3.59
Rot. Bonds2

About 4-(4-aminophenoxy)-2-chlorobenzonitrile

4-(4-aminophenoxy)-2-chlorobenzonitrile (PubChem CID 62945049) has the molecular formula C13H9ClN2O and a molecular weight of 244.68 g/mol. Its IUPAC name is 4-(4-aminophenoxy)-2-chlorobenzonitrile.

Molecular Properties

Compound Name4-(4-aminophenoxy)-2-chlorobenzonitrile
PubChem CID62945049
Molecular FormulaC13H9ClN2O
Molecular Weight244.68 g/mol
Exact Mass244.04
IUPAC Name4-(4-aminophenoxy)-2-chlorobenzonitrile
SMILESN#Cc1ccc(Oc2ccc(N)cc2)cc1Cl
InChIInChI=1S/C13H9ClN2O/c14-13-7-12(4-1-9(13)8-15)17-11-5-2-10(16)3-6-11/h1-7H,16H2
InChIKeyHSVZDVOYLDFQFU-UHFFFAOYSA-N
XLogP3.59
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.68
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[(4-aminophenyl)methoxy]-2-chlorobenzonitrile
CID 62945870
4-(4-aminophenoxy)-2-methoxybenzonitrile
CID 89154865
4-amino-2-chlorobenzonitrile;ethane
CID 144555120
4-[4-[bis(4-aminophenyl)methyl]phenoxy]benzene-1,2-dicarbonitrile
CID 71379490
4-[4-(bromomethyl)-3-chlorophenoxy]-2-chlorobenzonitrile
CID 66697120
4-(4-amino-3-chlorophenoxy)-2-bromobenzonitrile
CID 107280448
(3-chloro-4-cyanophenyl) hypoiodite
CID 166981251
2-chloro-4-ethenoxybenzonitrile
CID 130564228
2-chloro-4-(2,4-dichlorophenoxy)benzonitrile
CID 21429570
2-chloro-4-(7-hydroxynaphthalen-2-yl)oxybenzonitrile
CID 62944406
4-(4-amino-2-fluoro-5-methylphenoxy)-2-chlorobenzonitrile
CID 114417482
(3-chloro-4-cyanophenoxy)boronic acid
CID 142717961

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenoxy)-2-chlorobenzonitrile?
The IUPAC name of 4-(4-aminophenoxy)-2-chlorobenzonitrile (CID 62945049) is 4-(4-aminophenoxy)-2-chlorobenzonitrile.
What is the SMILES notation for 4-(4-aminophenoxy)-2-chlorobenzonitrile?
The canonical SMILES for 4-(4-aminophenoxy)-2-chlorobenzonitrile is N#Cc1ccc(Oc2ccc(N)cc2)cc1Cl.
What is the InChIKey of 4-(4-aminophenoxy)-2-chlorobenzonitrile?
The InChIKey is HSVZDVOYLDFQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O/c14-13-7-12(4-1-9(13)8-15)17-11-5-2-10(16)3-6-11/h1-7H,16H2.
What are the key properties of 4-(4-aminophenoxy)-2-chlorobenzonitrile?
4-(4-aminophenoxy)-2-chlorobenzonitrile has a molecular weight of 244.68 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenoxy)-2-chlorobenzonitrile is sourced from PubChem (CID 62945049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).