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

C11H9ClN2O2S — CID 784234

IUPAC4-chloro-N-[(5-nitrothiophen-2-yl)methyl]aniline
SMILESO=[N+]([O-])c1ccc(CNc2ccc(Cl)cc2)s1
InChIInChI=1S/C11H9ClN2O2S/c12-8-1-3-9(4-2-8)13-7-10-5-6-11(17-10)14(15)16/h1-6,13H,7H2
InChIKeyGISUBDYIFAJEQD-UHFFFAOYSA-N
MW268.73 g/mol
LogP3.92
Rot. Bonds4

About 4-chloro-N-[(5-nitrothiophen-2-yl)methyl]aniline

4-chloro-N-[(5-nitrothiophen-2-yl)methyl]aniline (PubChem CID 784234) has the molecular formula C11H9ClN2O2S and a molecular weight of 268.73 g/mol. Its IUPAC name is 4-chloro-N-[(5-nitrothiophen-2-yl)methyl]aniline.

Molecular Properties

Compound Name4-chloro-N-[(5-nitrothiophen-2-yl)methyl]aniline
PubChem CID784234
Molecular FormulaC11H9ClN2O2S
Molecular Weight268.73 g/mol
Exact Mass268.01
IUPAC Name4-chloro-N-[(5-nitrothiophen-2-yl)methyl]aniline
SMILESO=[N+]([O-])c1ccc(CNc2ccc(Cl)cc2)s1
InChIInChI=1S/C11H9ClN2O2S/c12-8-1-3-9(4-2-8)13-7-10-5-6-11(17-10)14(15)16/h1-6,13H,7H2
InChIKeyGISUBDYIFAJEQD-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 ≤ 500268.73
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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Related Compounds

Aniline, N-(p-chlorophenylthiomethyl)-p-nitro-
CID 23116
N-(4-chlorophenyl)-N'-(5-nitro-3-thienyl)urea
CID 2806295
4-chloro-N-[[5-[(4-chloroanilino)methyl]thiophen-2-yl]methyl]aniline
CID 155530279
(3-Chlorophenyl)[(5-nitro-2-thienyl)methyl]amine
CID 783957
(3-Fluorophenyl)[(5-nitro-2-thienyl)methyl]amine
CID 783812
(4-Fluorophenyl)[(5-nitro-2-thienyl)methyl]amine
CID 784006
4-chloro-N-(thiophen-2-ylmethyl)aniline
CID 1093316
4-chloro-N-(thiophen-3-ylmethyl)aniline
CID 3162059
1-(4-Chlorophenyl)-4-[(5-nitro-2-thienyl)methyl]piperazine
CID 127040799
3-nitro-N-(thiophen-2-ylmethyl)aniline
CID 566157
(4-Chloro-phenyl)-thiophen-3-ylmethyl-amine
CID 24746834
Piperazine, 1-(3-chlorophenyl)-4-(5-nitro-2-thienyl)-
CID 4695254

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(5-nitrothiophen-2-yl)methyl]aniline?
The IUPAC name of 4-chloro-N-[(5-nitrothiophen-2-yl)methyl]aniline (CID 784234) is 4-chloro-N-[(5-nitrothiophen-2-yl)methyl]aniline.
What is the SMILES notation for 4-chloro-N-[(5-nitrothiophen-2-yl)methyl]aniline?
The canonical SMILES for 4-chloro-N-[(5-nitrothiophen-2-yl)methyl]aniline is O=[N+]([O-])c1ccc(CNc2ccc(Cl)cc2)s1.
What is the InChIKey of 4-chloro-N-[(5-nitrothiophen-2-yl)methyl]aniline?
The InChIKey is GISUBDYIFAJEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O2S/c12-8-1-3-9(4-2-8)13-7-10-5-6-11(17-10)14(15)16/h1-6,13H,7H2.
What are the key properties of 4-chloro-N-[(5-nitrothiophen-2-yl)methyl]aniline?
4-chloro-N-[(5-nitrothiophen-2-yl)methyl]aniline has a molecular weight of 268.73 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 4-chloro-N-[(5-nitrothiophen-2-yl)methyl]aniline is sourced from PubChem (CID 784234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).