3-chloro-2-nitro-N-(thiophen-2-ylmethyl)aniline

C11H9ClN2O2S — CID 104835702

IUPAC3-chloro-2-nitro-N-(thiophen-2-ylmethyl)aniline
SMILESO=[N+]([O-])c1c(Cl)cccc1NCc1cccs1
InChIInChI=1S/C11H9ClN2O2S/c12-9-4-1-5-10(11(9)14(15)16)13-7-8-3-2-6-17-8/h1-6,13H,7H2
InChIKeyYTMHDAWQAAURPG-UHFFFAOYSA-N
MW268.72 g/mol
LogP3.92
Rot. Bonds4

About 3-chloro-2-nitro-N-(thiophen-2-ylmethyl)aniline

3-chloro-2-nitro-N-(thiophen-2-ylmethyl)aniline (PubChem CID 104835702) has the molecular formula C11H9ClN2O2S and a molecular weight of 268.72 g/mol. Its IUPAC name is 3-chloro-2-nitro-N-(thiophen-2-ylmethyl)aniline.

Molecular Properties

Compound Name3-chloro-2-nitro-N-(thiophen-2-ylmethyl)aniline
PubChem CID104835702
Molecular FormulaC11H9ClN2O2S
Molecular Weight268.72 g/mol
Exact Mass268.01
IUPAC Name3-chloro-2-nitro-N-(thiophen-2-ylmethyl)aniline
SMILESO=[N+]([O-])c1c(Cl)cccc1NCc1cccs1
InChIInChI=1S/C11H9ClN2O2S/c12-9-4-1-5-10(11(9)14(15)16)13-7-8-3-2-6-17-8/h1-6,13H,7H2
InChIKeyYTMHDAWQAAURPG-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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Related Compounds

1-N-ethyl-2-nitro-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine
CID 80775963
2-chloro-3-nitro-N-(thiophen-2-ylmethyl)aniline
CID 114270058
3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-nitroaniline
CID 168582038
3-chloro-N-[(3-ethylthiophen-2-yl)methyl]-2-nitroaniline
CID 104836032
3-chloro-N-[(2-fluorophenyl)methyl]-2-nitroaniline
CID 104835684
3-chloro-4-nitro-N-(thiophen-2-ylmethyl)aniline
CID 82864236
3-chloro-N-(2-methylsulfonylethyl)-2-nitroaniline
CID 104835746
3-chloro-N-methyl-2-nitro-N-(1-thiophen-2-ylpropan-2-yl)aniline
CID 104839090
1-N-(3-chloro-2-nitrophenyl)-2-ethylbutane-1,2-diamine
CID 113459378
N'-(3-chloro-2-nitrophenyl)butane-1,4-diamine
CID 104835525
3-chloro-N-(3-methyl-2-propan-2-ylbutyl)-2-nitroaniline
CID 102907351
1-(3-chloro-2-nitroanilino)propan-2-ol
CID 104835712

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-nitro-N-(thiophen-2-ylmethyl)aniline?
The IUPAC name of 3-chloro-2-nitro-N-(thiophen-2-ylmethyl)aniline (CID 104835702) is 3-chloro-2-nitro-N-(thiophen-2-ylmethyl)aniline.
What is the SMILES notation for 3-chloro-2-nitro-N-(thiophen-2-ylmethyl)aniline?
The canonical SMILES for 3-chloro-2-nitro-N-(thiophen-2-ylmethyl)aniline is O=[N+]([O-])c1c(Cl)cccc1NCc1cccs1.
What is the InChIKey of 3-chloro-2-nitro-N-(thiophen-2-ylmethyl)aniline?
The InChIKey is YTMHDAWQAAURPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O2S/c12-9-4-1-5-10(11(9)14(15)16)13-7-8-3-2-6-17-8/h1-6,13H,7H2.
What are the key properties of 3-chloro-2-nitro-N-(thiophen-2-ylmethyl)aniline?
3-chloro-2-nitro-N-(thiophen-2-ylmethyl)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-2-nitro-N-(thiophen-2-ylmethyl)aniline is sourced from PubChem (CID 104835702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).