5-chloro-N-[(2,5-dimethylthiophen-3-yl)methyl]-2-nitroaniline

C13H13ClN2O2S — CID 63429548

IUPAC5-chloro-N-[(2,5-dimethylthiophen-3-yl)methyl]-2-nitroaniline
SMILESCc1cc(CNc2cc(Cl)ccc2[N+](=O)[O-])c(C)s1
InChIInChI=1S/C13H13ClN2O2S/c1-8-5-10(9(2)19-8)7-15-12-6-11(14)3-4-13(12)16(17)18/h3-6,15H,7H2,1-2H3
InChIKeyJJEGGUQKGDQVEG-UHFFFAOYSA-N
MW296.78 g/mol
LogP4.54
Rot. Bonds4

About 5-chloro-N-[(2,5-dimethylthiophen-3-yl)methyl]-2-nitroaniline

5-chloro-N-[(2,5-dimethylthiophen-3-yl)methyl]-2-nitroaniline (PubChem CID 63429548) has the molecular formula C13H13ClN2O2S and a molecular weight of 296.78 g/mol. Its IUPAC name is 5-chloro-N-[(2,5-dimethylthiophen-3-yl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name5-chloro-N-[(2,5-dimethylthiophen-3-yl)methyl]-2-nitroaniline
PubChem CID63429548
Molecular FormulaC13H13ClN2O2S
Molecular Weight296.78 g/mol
Exact Mass296.04
IUPAC Name5-chloro-N-[(2,5-dimethylthiophen-3-yl)methyl]-2-nitroaniline
SMILESCc1cc(CNc2cc(Cl)ccc2[N+](=O)[O-])c(C)s1
InChIInChI=1S/C13H13ClN2O2S/c1-8-5-10(9(2)19-8)7-15-12-6-11(14)3-4-13(12)16(17)18/h3-6,15H,7H2,1-2H3
InChIKeyJJEGGUQKGDQVEG-UHFFFAOYSA-N
XLogP4.54
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 54.54
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

5-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-2-nitroaniline
CID 114841688
5-chloro-N-[(2,3-dimethylphenyl)methyl]-2-nitroaniline
CID 63429420
2,4-dichloro-N-[(2,5-dimethylthiophen-3-yl)methyl]aniline
CID 55198626
N-[(2-aminophenyl)methyl]-5-chloro-2-nitroaniline
CID 66386269
5-chloro-N-[(3-chloro-4-methylphenyl)methyl]-2-nitroaniline
CID 106816332
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-5-chloro-2-nitroaniline
CID 102832265
2-bromo-5-chloro-N-[(5-chloro-2-nitrophenyl)methyl]aniline
CID 81280840
4-[(5-chloro-2-nitroanilino)methyl]phenol
CID 43685982
N-[[4-(2-aminoethyl)phenyl]methyl]-5-chloro-2-nitroaniline
CID 115471828
5-chloro-2-fluoro-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 43509081
5-chloro-N-[(1-ethylpyrrol-3-yl)methyl]-2-nitroaniline
CID 66414531
5-chloro-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-nitroaniline
CID 115469621

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2,5-dimethylthiophen-3-yl)methyl]-2-nitroaniline?
The IUPAC name of 5-chloro-N-[(2,5-dimethylthiophen-3-yl)methyl]-2-nitroaniline (CID 63429548) is 5-chloro-N-[(2,5-dimethylthiophen-3-yl)methyl]-2-nitroaniline.
What is the SMILES notation for 5-chloro-N-[(2,5-dimethylthiophen-3-yl)methyl]-2-nitroaniline?
The canonical SMILES for 5-chloro-N-[(2,5-dimethylthiophen-3-yl)methyl]-2-nitroaniline is Cc1cc(CNc2cc(Cl)ccc2[N+](=O)[O-])c(C)s1.
What is the InChIKey of 5-chloro-N-[(2,5-dimethylthiophen-3-yl)methyl]-2-nitroaniline?
The InChIKey is JJEGGUQKGDQVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2S/c1-8-5-10(9(2)19-8)7-15-12-6-11(14)3-4-13(12)16(17)18/h3-6,15H,7H2,1-2H3.
What are the key properties of 5-chloro-N-[(2,5-dimethylthiophen-3-yl)methyl]-2-nitroaniline?
5-chloro-N-[(2,5-dimethylthiophen-3-yl)methyl]-2-nitroaniline has a molecular weight of 296.78 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2,5-dimethylthiophen-3-yl)methyl]-2-nitroaniline is sourced from PubChem (CID 63429548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).