5-amino-2-[(5-chlorothiophen-2-yl)methoxy]benzonitrile

C12H9ClN2OS — CID 61269391

IUPAC5-amino-2-[(5-chlorothiophen-2-yl)methoxy]benzonitrile
SMILESN#Cc1cc(N)ccc1OCc1ccc(Cl)s1
InChIInChI=1S/C12H9ClN2OS/c13-12-4-2-10(17-12)7-16-11-3-1-9(15)5-8(11)6-14/h1-5H,7,15H2
InChIKeyBBIPICVYDIWEGN-UHFFFAOYSA-N
MW264.74 g/mol
LogP3.43
Rot. Bonds3

About 5-amino-2-[(5-chlorothiophen-2-yl)methoxy]benzonitrile

5-amino-2-[(5-chlorothiophen-2-yl)methoxy]benzonitrile (PubChem CID 61269391) has the molecular formula C12H9ClN2OS and a molecular weight of 264.74 g/mol. Its IUPAC name is 5-amino-2-[(5-chlorothiophen-2-yl)methoxy]benzonitrile.

Molecular Properties

Compound Name5-amino-2-[(5-chlorothiophen-2-yl)methoxy]benzonitrile
PubChem CID61269391
Molecular FormulaC12H9ClN2OS
Molecular Weight264.74 g/mol
Exact Mass264.01
IUPAC Name5-amino-2-[(5-chlorothiophen-2-yl)methoxy]benzonitrile
SMILESN#Cc1cc(N)ccc1OCc1ccc(Cl)s1
InChIInChI=1S/C12H9ClN2OS/c13-12-4-2-10(17-12)7-16-11-3-1-9(15)5-8(11)6-14/h1-5H,7,15H2
InChIKeyBBIPICVYDIWEGN-UHFFFAOYSA-N
XLogP3.43
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.74
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(5-chlorothiophen-2-yl)methoxy]benzonitrile?
The IUPAC name of 5-amino-2-[(5-chlorothiophen-2-yl)methoxy]benzonitrile (CID 61269391) is 5-amino-2-[(5-chlorothiophen-2-yl)methoxy]benzonitrile.
What is the SMILES notation for 5-amino-2-[(5-chlorothiophen-2-yl)methoxy]benzonitrile?
The canonical SMILES for 5-amino-2-[(5-chlorothiophen-2-yl)methoxy]benzonitrile is N#Cc1cc(N)ccc1OCc1ccc(Cl)s1.
What is the InChIKey of 5-amino-2-[(5-chlorothiophen-2-yl)methoxy]benzonitrile?
The InChIKey is BBIPICVYDIWEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2OS/c13-12-4-2-10(17-12)7-16-11-3-1-9(15)5-8(11)6-14/h1-5H,7,15H2.
What are the key properties of 5-amino-2-[(5-chlorothiophen-2-yl)methoxy]benzonitrile?
5-amino-2-[(5-chlorothiophen-2-yl)methoxy]benzonitrile has a molecular weight of 264.74 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(5-chlorothiophen-2-yl)methoxy]benzonitrile is sourced from PubChem (CID 61269391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).