3-chloro-N-[(5-nitrothiophen-2-yl)methyl]aniline

C11H9ClN2O2S — CID 783957

IUPAC3-chloro-N-[(5-nitrothiophen-2-yl)methyl]aniline
SMILESO=[N+]([O-])c1ccc(CNc2cccc(Cl)c2)s1
InChIInChI=1S/C11H9ClN2O2S/c12-8-2-1-3-9(6-8)13-7-10-4-5-11(17-10)14(15)16/h1-6,13H,7H2
InChIKeyCHYGICNYZYENKZ-UHFFFAOYSA-N
MW268.72 g/mol
LogP3.92
Rot. Bonds4

About 3-chloro-N-[(5-nitrothiophen-2-yl)methyl]aniline

3-chloro-N-[(5-nitrothiophen-2-yl)methyl]aniline (PubChem CID 783957) has the molecular formula C11H9ClN2O2S and a molecular weight of 268.72 g/mol. Its IUPAC name is 3-chloro-N-[(5-nitrothiophen-2-yl)methyl]aniline.

Molecular Properties

Compound Name3-chloro-N-[(5-nitrothiophen-2-yl)methyl]aniline
PubChem CID783957
Molecular FormulaC11H9ClN2O2S
Molecular Weight268.72 g/mol
Exact Mass268.01
IUPAC Name3-chloro-N-[(5-nitrothiophen-2-yl)methyl]aniline
SMILESO=[N+]([O-])c1ccc(CNc2cccc(Cl)c2)s1
InChIInChI=1S/C11H9ClN2O2S/c12-8-2-1-3-9(6-8)13-7-10-4-5-11(17-10)14(15)16/h1-6,13H,7H2
InChIKeyCHYGICNYZYENKZ-UHFFFAOYSA-N
XLogP3.92
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.72
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-chloro-N-[(5-nitrothiophen-2-yl)methyl]aniline?
The IUPAC name of 3-chloro-N-[(5-nitrothiophen-2-yl)methyl]aniline (CID 783957) is 3-chloro-N-[(5-nitrothiophen-2-yl)methyl]aniline.
What is the SMILES notation for 3-chloro-N-[(5-nitrothiophen-2-yl)methyl]aniline?
The canonical SMILES for 3-chloro-N-[(5-nitrothiophen-2-yl)methyl]aniline is O=[N+]([O-])c1ccc(CNc2cccc(Cl)c2)s1.
What is the InChIKey of 3-chloro-N-[(5-nitrothiophen-2-yl)methyl]aniline?
The InChIKey is CHYGICNYZYENKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O2S/c12-8-2-1-3-9(6-8)13-7-10-4-5-11(17-10)14(15)16/h1-6,13H,7H2.
What are the key properties of 3-chloro-N-[(5-nitrothiophen-2-yl)methyl]aniline?
3-chloro-N-[(5-nitrothiophen-2-yl)methyl]aniline has a molecular weight of 268.72 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(5-nitrothiophen-2-yl)methyl]aniline is sourced from PubChem (CID 783957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).