N-[1-(5-bromothiophen-2-yl)ethyl]-2-methyl-4-nitroaniline

C13H13BrN2O2S — CID 54897980

IUPACN-[1-(5-bromothiophen-2-yl)ethyl]-2-methyl-4-nitroaniline
SMILESCc1cc([N+](=O)[O-])ccc1NC(C)c1ccc(Br)s1
InChIInChI=1S/C13H13BrN2O2S/c1-8-7-10(16(17)18)3-4-11(8)15-9(2)12-5-6-13(14)19-12/h3-7,9,15H,1-2H3
InChIKeyXGWBPCWXOLFNOZ-UHFFFAOYSA-N
MW341.23 g/mol
LogP4.90
Rot. Bonds4

About N-[1-(5-bromothiophen-2-yl)ethyl]-2-methyl-4-nitroaniline

N-[1-(5-bromothiophen-2-yl)ethyl]-2-methyl-4-nitroaniline (PubChem CID 54897980) has the molecular formula C13H13BrN2O2S and a molecular weight of 341.23 g/mol. Its IUPAC name is N-[1-(5-bromothiophen-2-yl)ethyl]-2-methyl-4-nitroaniline.

Molecular Properties

Compound NameN-[1-(5-bromothiophen-2-yl)ethyl]-2-methyl-4-nitroaniline
PubChem CID54897980
Molecular FormulaC13H13BrN2O2S
Molecular Weight341.23 g/mol
Exact Mass339.99
IUPAC NameN-[1-(5-bromothiophen-2-yl)ethyl]-2-methyl-4-nitroaniline
SMILESCc1cc([N+](=O)[O-])ccc1NC(C)c1ccc(Br)s1
InChIInChI=1S/C13H13BrN2O2S/c1-8-7-10(16(17)18)3-4-11(8)15-9(2)12-5-6-13(14)19-12/h3-7,9,15H,1-2H3
InChIKeyXGWBPCWXOLFNOZ-UHFFFAOYSA-N
XLogP4.90
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.23
LogP ≤ 54.90
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

N-[1-(5-bromothiophen-2-yl)ethyl]-2-methyl-5-nitroaniline
CID 54897879
N-[1-(4-bromophenyl)ethyl]-2-methyl-4-nitroaniline
CID 43719915
2-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-4-methyl-5-nitroaniline
CID 104814957
2-[1-(5-methylthiophen-2-yl)ethylamino]-5-nitrobenzonitrile
CID 43742440
N-[1-(5-ethylthiophen-2-yl)ethyl]-2-methyl-5-nitroaniline
CID 61334760
N-[1-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-4-nitroaniline
CID 43785875
4-[1-(2-methyl-4-nitroanilino)ethyl]phenol
CID 43719950
4-[1-(5-bromothiophen-2-yl)ethylamino]-N,3-dimethylbenzamide
CID 61001055
2-methyl-4-nitro-N-[1-(1,3-thiazol-4-yl)ethyl]aniline
CID 113486870
N-(1-cyclopentylethyl)-2-methyl-4-nitroaniline
CID 62632277
4-bromo-N-[1-(5-methylthiophen-2-yl)ethyl]-2-nitroaniline
CID 43746610
2-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-4-methylaniline
CID 63418639

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-bromothiophen-2-yl)ethyl]-2-methyl-4-nitroaniline?
The IUPAC name of N-[1-(5-bromothiophen-2-yl)ethyl]-2-methyl-4-nitroaniline (CID 54897980) is N-[1-(5-bromothiophen-2-yl)ethyl]-2-methyl-4-nitroaniline.
What is the SMILES notation for N-[1-(5-bromothiophen-2-yl)ethyl]-2-methyl-4-nitroaniline?
The canonical SMILES for N-[1-(5-bromothiophen-2-yl)ethyl]-2-methyl-4-nitroaniline is Cc1cc([N+](=O)[O-])ccc1NC(C)c1ccc(Br)s1.
What is the InChIKey of N-[1-(5-bromothiophen-2-yl)ethyl]-2-methyl-4-nitroaniline?
The InChIKey is XGWBPCWXOLFNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2S/c1-8-7-10(16(17)18)3-4-11(8)15-9(2)12-5-6-13(14)19-12/h3-7,9,15H,1-2H3.
What are the key properties of N-[1-(5-bromothiophen-2-yl)ethyl]-2-methyl-4-nitroaniline?
N-[1-(5-bromothiophen-2-yl)ethyl]-2-methyl-4-nitroaniline has a molecular weight of 341.23 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-bromothiophen-2-yl)ethyl]-2-methyl-4-nitroaniline is sourced from PubChem (CID 54897980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).