3-chloro-N-[(3-ethylthiophen-2-yl)methyl]-2-nitroaniline

C13H13ClN2O2S — CID 104836032

IUPAC3-chloro-N-[(3-ethylthiophen-2-yl)methyl]-2-nitroaniline
SMILESCCc1ccsc1CNc1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H13ClN2O2S/c1-2-9-6-7-19-12(9)8-15-11-5-3-4-10(14)13(11)16(17)18/h3-7,15H,2,8H2,1H3
InChIKeyAFQDYFIUKSOUKY-UHFFFAOYSA-N
MW296.78 g/mol
LogP4.48
Rot. Bonds5

About 3-chloro-N-[(3-ethylthiophen-2-yl)methyl]-2-nitroaniline

3-chloro-N-[(3-ethylthiophen-2-yl)methyl]-2-nitroaniline (PubChem CID 104836032) has the molecular formula C13H13ClN2O2S and a molecular weight of 296.78 g/mol. Its IUPAC name is 3-chloro-N-[(3-ethylthiophen-2-yl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name3-chloro-N-[(3-ethylthiophen-2-yl)methyl]-2-nitroaniline
PubChem CID104836032
Molecular FormulaC13H13ClN2O2S
Molecular Weight296.78 g/mol
Exact Mass296.04
IUPAC Name3-chloro-N-[(3-ethylthiophen-2-yl)methyl]-2-nitroaniline
SMILESCCc1ccsc1CNc1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H13ClN2O2S/c1-2-9-6-7-19-12(9)8-15-11-5-3-4-10(14)13(11)16(17)18/h3-7,15H,2,8H2,1H3
InChIKeyAFQDYFIUKSOUKY-UHFFFAOYSA-N
XLogP4.48
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 54.48
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

3-chloro-1-N-[(3-ethylthiophen-2-yl)methyl]benzene-1,2-diamine
CID 104834730
3-chloro-2-nitro-N-(thiophen-2-ylmethyl)aniline
CID 104835702
1-N-(3-chloro-2-nitrophenyl)-2-ethylbutane-1,2-diamine
CID 113459378
3-chloro-N-[(2-fluorophenyl)methyl]-2-nitroaniline
CID 104835684
3-chloro-N-[(2-ethyl-1,3-oxazol-4-yl)methyl]-2-nitroaniline
CID 142541469
3-chloro-N-(2-methylsulfonylethyl)-2-nitroaniline
CID 104835746
3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-nitroaniline
CID 168582038
4-[(3-chloro-2-nitroanilino)methyl]-1-methylpyrazol-5-amine
CID 104839420
3-chloro-N-(3-methyl-2-propan-2-ylbutyl)-2-nitroaniline
CID 102907351
1-(3-chloro-2-nitroanilino)propan-2-ol
CID 104835712
3-chloro-2-nitro-N-pentan-3-ylaniline
CID 104835652
3-chloro-N-(4-ethylphenyl)-2-nitroaniline
CID 113459244

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(3-ethylthiophen-2-yl)methyl]-2-nitroaniline?
The IUPAC name of 3-chloro-N-[(3-ethylthiophen-2-yl)methyl]-2-nitroaniline (CID 104836032) is 3-chloro-N-[(3-ethylthiophen-2-yl)methyl]-2-nitroaniline.
What is the SMILES notation for 3-chloro-N-[(3-ethylthiophen-2-yl)methyl]-2-nitroaniline?
The canonical SMILES for 3-chloro-N-[(3-ethylthiophen-2-yl)methyl]-2-nitroaniline is CCc1ccsc1CNc1cccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 3-chloro-N-[(3-ethylthiophen-2-yl)methyl]-2-nitroaniline?
The InChIKey is AFQDYFIUKSOUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2S/c1-2-9-6-7-19-12(9)8-15-11-5-3-4-10(14)13(11)16(17)18/h3-7,15H,2,8H2,1H3.
What are the key properties of 3-chloro-N-[(3-ethylthiophen-2-yl)methyl]-2-nitroaniline?
3-chloro-N-[(3-ethylthiophen-2-yl)methyl]-2-nitroaniline has a molecular weight of 296.78 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(3-ethylthiophen-2-yl)methyl]-2-nitroaniline is sourced from PubChem (CID 104836032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).