2-[4-(3-aminothiophen-2-yl)phenyl]-5-nitrobenzonitrile

C17H11N3O2S — CID 87753029

IUPAC2-[4-(3-aminothiophen-2-yl)phenyl]-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1-c1ccc(-c2sccc2N)cc1
InChIInChI=1S/C17H11N3O2S/c18-10-13-9-14(20(21)22)5-6-15(13)11-1-3-12(4-2-11)17-16(19)7-8-23-17/h1-9H,19H2
InChIKeyMPLPIMMNHULTIQ-UHFFFAOYSA-N
MW321.36 g/mol
LogP4.44
Rot. Bonds3

About 2-[4-(3-aminothiophen-2-yl)phenyl]-5-nitrobenzonitrile

2-[4-(3-aminothiophen-2-yl)phenyl]-5-nitrobenzonitrile (PubChem CID 87753029) has the molecular formula C17H11N3O2S and a molecular weight of 321.36 g/mol. Its IUPAC name is 2-[4-(3-aminothiophen-2-yl)phenyl]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[4-(3-aminothiophen-2-yl)phenyl]-5-nitrobenzonitrile
PubChem CID87753029
Molecular FormulaC17H11N3O2S
Molecular Weight321.36 g/mol
Exact Mass321.06
IUPAC Name2-[4-(3-aminothiophen-2-yl)phenyl]-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1-c1ccc(-c2sccc2N)cc1
InChIInChI=1S/C17H11N3O2S/c18-10-13-9-14(20(21)22)5-6-15(13)11-1-3-12(4-2-11)17-16(19)7-8-23-17/h1-9H,19H2
InChIKeyMPLPIMMNHULTIQ-UHFFFAOYSA-N
XLogP4.44
TPSA92.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-aminothiophen-2-yl)phenyl]-5-nitrobenzonitrile?
The IUPAC name of 2-[4-(3-aminothiophen-2-yl)phenyl]-5-nitrobenzonitrile (CID 87753029) is 2-[4-(3-aminothiophen-2-yl)phenyl]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[4-(3-aminothiophen-2-yl)phenyl]-5-nitrobenzonitrile?
The canonical SMILES for 2-[4-(3-aminothiophen-2-yl)phenyl]-5-nitrobenzonitrile is N#Cc1cc([N+](=O)[O-])ccc1-c1ccc(-c2sccc2N)cc1.
What is the InChIKey of 2-[4-(3-aminothiophen-2-yl)phenyl]-5-nitrobenzonitrile?
The InChIKey is MPLPIMMNHULTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O2S/c18-10-13-9-14(20(21)22)5-6-15(13)11-1-3-12(4-2-11)17-16(19)7-8-23-17/h1-9H,19H2.
What are the key properties of 2-[4-(3-aminothiophen-2-yl)phenyl]-5-nitrobenzonitrile?
2-[4-(3-aminothiophen-2-yl)phenyl]-5-nitrobenzonitrile has a molecular weight of 321.36 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-aminothiophen-2-yl)phenyl]-5-nitrobenzonitrile is sourced from PubChem (CID 87753029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).