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

C11H8Br2N2O2S — CID 43426520

IUPAC4-bromo-N-[(5-bromothiophen-2-yl)methyl]-2-nitroaniline
SMILESO=[N+]([O-])c1cc(Br)ccc1NCc1ccc(Br)s1
InChIInChI=1S/C11H8Br2N2O2S/c12-7-1-3-9(10(5-7)15(16)17)14-6-8-2-4-11(13)18-8/h1-5,14H,6H2
InChIKeyYUIAZRCVNCVHNO-UHFFFAOYSA-N
MW392.07 g/mol
LogP4.79
Rot. Bonds4

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

4-bromo-N-[(5-bromothiophen-2-yl)methyl]-2-nitroaniline (PubChem CID 43426520) has the molecular formula C11H8Br2N2O2S and a molecular weight of 392.07 g/mol. Its IUPAC name is 4-bromo-N-[(5-bromothiophen-2-yl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name4-bromo-N-[(5-bromothiophen-2-yl)methyl]-2-nitroaniline
PubChem CID43426520
Molecular FormulaC11H8Br2N2O2S
Molecular Weight392.07 g/mol
Exact Mass389.87
IUPAC Name4-bromo-N-[(5-bromothiophen-2-yl)methyl]-2-nitroaniline
SMILESO=[N+]([O-])c1cc(Br)ccc1NCc1ccc(Br)s1
InChIInChI=1S/C11H8Br2N2O2S/c12-7-1-3-9(10(5-7)15(16)17)14-6-8-2-4-11(13)18-8/h1-5,14H,6H2
InChIKeyYUIAZRCVNCVHNO-UHFFFAOYSA-N
XLogP4.79
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.07
LogP ≤ 54.79
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-[(5-bromothiophen-2-yl)methyl]-5-fluoro-2-nitroaniline
CID 66111835
2-bromo-N-[(5-bromothiophen-2-yl)methyl]-4-nitroaniline
CID 43742297
4-bromo-N-[(5-bromofuran-2-yl)methyl]-2-nitroaniline
CID 43746586
4-[(4-bromo-2-nitroanilino)methyl]-3H-1,3-thiazol-2-one
CID 103775094
N-[(4-aminophenyl)methyl]-4-bromo-2-nitroaniline
CID 116650434
4-bromo-N-[(4-chlorophenyl)methyl]-2-nitroaniline
CID 14952985
5-bromo-N-(4-bromo-2-nitrophenyl)thiophene-2-sulfonamide
CID 61392311
4-bromo-2-nitro-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66408311
N-[(5-bromothiophen-2-yl)methyl]-5-methyl-4-nitropyridin-2-amine
CID 83268566
4-bromo-N-[(3-fluorophenyl)methyl]-2-nitroaniline
CID 24902961
4-bromo-N-[(3-chlorophenyl)methyl]-2-nitroaniline
CID 24902959
N-[(5-ethylthiophen-2-yl)methyl]-4-fluoro-2-nitroaniline
CID 60966044

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(5-bromothiophen-2-yl)methyl]-2-nitroaniline?
The IUPAC name of 4-bromo-N-[(5-bromothiophen-2-yl)methyl]-2-nitroaniline (CID 43426520) is 4-bromo-N-[(5-bromothiophen-2-yl)methyl]-2-nitroaniline.
What is the SMILES notation for 4-bromo-N-[(5-bromothiophen-2-yl)methyl]-2-nitroaniline?
The canonical SMILES for 4-bromo-N-[(5-bromothiophen-2-yl)methyl]-2-nitroaniline is O=[N+]([O-])c1cc(Br)ccc1NCc1ccc(Br)s1.
What is the InChIKey of 4-bromo-N-[(5-bromothiophen-2-yl)methyl]-2-nitroaniline?
The InChIKey is YUIAZRCVNCVHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Br2N2O2S/c12-7-1-3-9(10(5-7)15(16)17)14-6-8-2-4-11(13)18-8/h1-5,14H,6H2.
What are the key properties of 4-bromo-N-[(5-bromothiophen-2-yl)methyl]-2-nitroaniline?
4-bromo-N-[(5-bromothiophen-2-yl)methyl]-2-nitroaniline has a molecular weight of 392.07 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(5-bromothiophen-2-yl)methyl]-2-nitroaniline is sourced from PubChem (CID 43426520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).