N-[(3-bromothiophen-2-yl)methyl]-3-ethoxy-5-nitroaniline

C13H13BrN2O3S — CID 80724722

IUPACN-[(3-bromothiophen-2-yl)methyl]-3-ethoxy-5-nitroaniline
SMILESCCOc1cc(NCc2sccc2Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H13BrN2O3S/c1-2-19-11-6-9(5-10(7-11)16(17)18)15-8-13-12(14)3-4-20-13/h3-7,15H,2,8H2,1H3
InChIKeyGZWUKJPKSHQWLO-UHFFFAOYSA-N
MW357.23 g/mol
LogP4.43
Rot. Bonds6

About N-[(3-bromothiophen-2-yl)methyl]-3-ethoxy-5-nitroaniline

N-[(3-bromothiophen-2-yl)methyl]-3-ethoxy-5-nitroaniline (PubChem CID 80724722) has the molecular formula C13H13BrN2O3S and a molecular weight of 357.23 g/mol. Its IUPAC name is N-[(3-bromothiophen-2-yl)methyl]-3-ethoxy-5-nitroaniline.

Molecular Properties

Compound NameN-[(3-bromothiophen-2-yl)methyl]-3-ethoxy-5-nitroaniline
PubChem CID80724722
Molecular FormulaC13H13BrN2O3S
Molecular Weight357.23 g/mol
Exact Mass355.98
IUPAC NameN-[(3-bromothiophen-2-yl)methyl]-3-ethoxy-5-nitroaniline
SMILESCCOc1cc(NCc2sccc2Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H13BrN2O3S/c1-2-19-11-6-9(5-10(7-11)16(17)18)15-8-13-12(14)3-4-20-13/h3-7,15H,2,8H2,1H3
InChIKeyGZWUKJPKSHQWLO-UHFFFAOYSA-N
XLogP4.43
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.23
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-ethoxy-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-5-nitroaniline
CID 80725077
N-[(3-bromothiophen-2-yl)methyl]-6-nitropyridin-3-amine
CID 78992969
3-methoxy-5-nitro-N-(1,3-thiazol-2-ylmethyl)aniline
CID 80723914
N-(3-ethoxy-5-nitrophenyl)hydroxylamine
CID 130500571
3-ethoxy-N-[(2-methylpyrazol-3-yl)methyl]-5-nitroaniline
CID 80724428
3-ethoxy-5-nitro-N-(pyridin-3-ylmethyl)aniline
CID 80724171
3-ethoxy-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitroaniline
CID 80732082
3-(3-ethoxy-5-nitroanilino)-2,2-dimethylpropanoic acid
CID 115427662
N'-(3-ethoxy-5-nitrophenyl)propane-1,3-diamine
CID 80737512
1-(3-ethoxy-5-nitroanilino)-3-ethylpentan-2-ol
CID 106287569
3-ethoxy-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-nitroaniline
CID 80732133
N-[(1-aminocyclobutyl)methyl]-3-ethoxy-5-nitroaniline
CID 103354034

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-3-ethoxy-5-nitroaniline?
The IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-3-ethoxy-5-nitroaniline (CID 80724722) is N-[(3-bromothiophen-2-yl)methyl]-3-ethoxy-5-nitroaniline.
What is the SMILES notation for N-[(3-bromothiophen-2-yl)methyl]-3-ethoxy-5-nitroaniline?
The canonical SMILES for N-[(3-bromothiophen-2-yl)methyl]-3-ethoxy-5-nitroaniline is CCOc1cc(NCc2sccc2Br)cc([N+](=O)[O-])c1.
What is the InChIKey of N-[(3-bromothiophen-2-yl)methyl]-3-ethoxy-5-nitroaniline?
The InChIKey is GZWUKJPKSHQWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O3S/c1-2-19-11-6-9(5-10(7-11)16(17)18)15-8-13-12(14)3-4-20-13/h3-7,15H,2,8H2,1H3.
What are the key properties of N-[(3-bromothiophen-2-yl)methyl]-3-ethoxy-5-nitroaniline?
N-[(3-bromothiophen-2-yl)methyl]-3-ethoxy-5-nitroaniline has a molecular weight of 357.23 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromothiophen-2-yl)methyl]-3-ethoxy-5-nitroaniline is sourced from PubChem (CID 80724722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).