4-bromo-3-nitro-N-(1-thiophen-2-ylethyl)aniline

C12H11BrN2O2S — CID 79768302

IUPAC4-bromo-3-nitro-N-(1-thiophen-2-ylethyl)aniline
SMILESCC(Nc1ccc(Br)c([N+](=O)[O-])c1)c1cccs1
InChIInChI=1S/C12H11BrN2O2S/c1-8(12-3-2-6-18-12)14-9-4-5-10(13)11(7-9)15(16)17/h2-8,14H,1H3
InChIKeyDPRGRSHRFVIJEZ-UHFFFAOYSA-N
MW327.20 g/mol
LogP4.59
Rot. Bonds4

About 4-bromo-3-nitro-N-(1-thiophen-2-ylethyl)aniline

4-bromo-3-nitro-N-(1-thiophen-2-ylethyl)aniline (PubChem CID 79768302) has the molecular formula C12H11BrN2O2S and a molecular weight of 327.20 g/mol. Its IUPAC name is 4-bromo-3-nitro-N-(1-thiophen-2-ylethyl)aniline.

Molecular Properties

Compound Name4-bromo-3-nitro-N-(1-thiophen-2-ylethyl)aniline
PubChem CID79768302
Molecular FormulaC12H11BrN2O2S
Molecular Weight327.20 g/mol
Exact Mass325.97
IUPAC Name4-bromo-3-nitro-N-(1-thiophen-2-ylethyl)aniline
SMILESCC(Nc1ccc(Br)c([N+](=O)[O-])c1)c1cccs1
InChIInChI=1S/C12H11BrN2O2S/c1-8(12-3-2-6-18-12)14-9-4-5-10(13)11(7-9)15(16)17/h2-8,14H,1H3
InChIKeyDPRGRSHRFVIJEZ-UHFFFAOYSA-N
XLogP4.59
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 54.59
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

4-bromo-N-[1-(4-bromophenyl)ethyl]-3-nitroaniline
CID 79767910
4-bromo-N-[1-(2-methylphenyl)ethyl]-3-nitroaniline
CID 79768073
4-bromo-N-[1-(furan-2-yl)ethyl]-3-nitroaniline
CID 79767523
4-bromo-5-fluoro-2-nitro-N-(1-thiophen-2-ylethyl)aniline
CID 66111833
4-bromo-N-[1-(3-fluorophenyl)ethyl]-3-nitroaniline
CID 79767151
6-nitro-N-[(1R)-1-thiophen-2-ylethyl]pyridin-3-amine
CID 94392449
2,5-dimethyl-4-nitro-N-(1-thiophen-2-ylethyl)aniline
CID 103144969
4-bromo-N-[1-(4-bromo-2-fluorophenyl)ethyl]-3-nitroaniline
CID 82962929
3-nitro-4-[[(1R)-1-thiophen-2-ylethyl]amino]benzaldehyde
CID 9109260
4-bromo-N-(3-methylpentan-2-yl)-3-nitroaniline
CID 79767520
3-hydrazinyl-5-nitro-N-(1-thiophen-2-ylethyl)aniline
CID 80907046
4-bromo-N-(1-methoxypropan-2-yl)-3-nitroaniline
CID 79768316

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-nitro-N-(1-thiophen-2-ylethyl)aniline?
The IUPAC name of 4-bromo-3-nitro-N-(1-thiophen-2-ylethyl)aniline (CID 79768302) is 4-bromo-3-nitro-N-(1-thiophen-2-ylethyl)aniline.
What is the SMILES notation for 4-bromo-3-nitro-N-(1-thiophen-2-ylethyl)aniline?
The canonical SMILES for 4-bromo-3-nitro-N-(1-thiophen-2-ylethyl)aniline is CC(Nc1ccc(Br)c([N+](=O)[O-])c1)c1cccs1.
What is the InChIKey of 4-bromo-3-nitro-N-(1-thiophen-2-ylethyl)aniline?
The InChIKey is DPRGRSHRFVIJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O2S/c1-8(12-3-2-6-18-12)14-9-4-5-10(13)11(7-9)15(16)17/h2-8,14H,1H3.
What are the key properties of 4-bromo-3-nitro-N-(1-thiophen-2-ylethyl)aniline?
4-bromo-3-nitro-N-(1-thiophen-2-ylethyl)aniline has a molecular weight of 327.20 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-nitro-N-(1-thiophen-2-ylethyl)aniline is sourced from PubChem (CID 79768302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).