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

C13H13BrN2O2S — CID 54897879

IUPACN-[1-(5-bromothiophen-2-yl)ethyl]-2-methyl-5-nitroaniline
SMILESCc1ccc([N+](=O)[O-])cc1NC(C)c1ccc(Br)s1
InChIInChI=1S/C13H13BrN2O2S/c1-8-3-4-10(16(17)18)7-11(8)15-9(2)12-5-6-13(14)19-12/h3-7,9,15H,1-2H3
InChIKeyVQKPNIRLYRSAML-UHFFFAOYSA-N
MW341.23 g/mol
LogP4.90
Rot. Bonds4

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

N-[1-(5-bromothiophen-2-yl)ethyl]-2-methyl-5-nitroaniline (PubChem CID 54897879) 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-5-nitroaniline.

Molecular Properties

Compound NameN-[1-(5-bromothiophen-2-yl)ethyl]-2-methyl-5-nitroaniline
PubChem CID54897879
Molecular FormulaC13H13BrN2O2S
Molecular Weight341.23 g/mol
Exact Mass339.99
IUPAC NameN-[1-(5-bromothiophen-2-yl)ethyl]-2-methyl-5-nitroaniline
SMILESCc1ccc([N+](=O)[O-])cc1NC(C)c1ccc(Br)s1
InChIInChI=1S/C13H13BrN2O2S/c1-8-3-4-10(16(17)18)7-11(8)15-9(2)12-5-6-13(14)19-12/h3-7,9,15H,1-2H3
InChIKeyVQKPNIRLYRSAML-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-4-nitroaniline
CID 54897980
N-[1-(5-ethylthiophen-2-yl)ethyl]-2-methyl-5-nitroaniline
CID 61334760
2-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-4-methyl-5-nitroaniline
CID 104814957
N-[1-(4-bromo-2-chlorophenyl)ethyl]-2-methyl-5-nitroaniline
CID 82774950
2-[1-(2-methyl-5-nitroanilino)ethyl]benzene-1,3-diol
CID 107710663
2-[1-(5-methylthiophen-2-yl)ethylamino]-5-nitrobenzonitrile
CID 43742440
4-[1-(5-bromothiophen-2-yl)ethylamino]-2,5-dimethylphenol
CID 106953509
N-[1-(2,5-difluorophenyl)ethyl]-2-methyl-5-nitroaniline
CID 43718530
2-methyl-N-[1-(1-methylcyclopropyl)ethyl]-5-nitroaniline
CID 43718517
N-[1-(4-bromophenyl)ethyl]-2-methyl-4-nitroaniline
CID 43719915
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-5-nitroaniline?
The IUPAC name of N-[1-(5-bromothiophen-2-yl)ethyl]-2-methyl-5-nitroaniline (CID 54897879) is N-[1-(5-bromothiophen-2-yl)ethyl]-2-methyl-5-nitroaniline.
What is the SMILES notation for N-[1-(5-bromothiophen-2-yl)ethyl]-2-methyl-5-nitroaniline?
The canonical SMILES for N-[1-(5-bromothiophen-2-yl)ethyl]-2-methyl-5-nitroaniline is Cc1ccc([N+](=O)[O-])cc1NC(C)c1ccc(Br)s1.
What is the InChIKey of N-[1-(5-bromothiophen-2-yl)ethyl]-2-methyl-5-nitroaniline?
The InChIKey is VQKPNIRLYRSAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2S/c1-8-3-4-10(16(17)18)7-11(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-5-nitroaniline?
N-[1-(5-bromothiophen-2-yl)ethyl]-2-methyl-5-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-5-nitroaniline is sourced from PubChem (CID 54897879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).