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

C11H8BrClN2O2S — CID 102832918

IUPACN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-nitroaniline
SMILESO=[N+]([O-])c1ccccc1NCc1cc(Br)c(Cl)s1
InChIInChI=1S/C11H8BrClN2O2S/c12-8-5-7(18-11(8)13)6-14-9-3-1-2-4-10(9)15(16)17/h1-5,14H,6H2
InChIKeyPJDFXLQLVCQQAJ-UHFFFAOYSA-N
MW347.62 g/mol
LogP4.68
Rot. Bonds4

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

N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-nitroaniline (PubChem CID 102832918) has the molecular formula C11H8BrClN2O2S and a molecular weight of 347.62 g/mol. Its IUPAC name is N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-nitroaniline.

Molecular Properties

Compound NameN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-nitroaniline
PubChem CID102832918
Molecular FormulaC11H8BrClN2O2S
Molecular Weight347.62 g/mol
Exact Mass345.92
IUPAC NameN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-nitroaniline
SMILESO=[N+]([O-])c1ccccc1NCc1cc(Br)c(Cl)s1
InChIInChI=1S/C11H8BrClN2O2S/c12-8-5-7(18-11(8)13)6-14-9-3-1-2-4-10(9)15(16)17/h1-5,14H,6H2
InChIKeyPJDFXLQLVCQQAJ-UHFFFAOYSA-N
XLogP4.68
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.62
LogP ≤ 54.68
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-[(4-bromo-5-chlorothiophen-2-yl)methyl]-5-chloro-2-nitroaniline
CID 102832265
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]naphthalen-1-amine
CID 102830047
N-[(3-bromofuran-2-yl)methyl]-2-nitroaniline
CID 106885203
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-propylaniline
CID 102832325
N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-nitroaniline
CID 61209142
4-[(4,5-dibromothiophen-2-yl)methylamino]-3-nitrophenol
CID 102834080
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-pyrazol-1-ylaniline
CID 102832685
2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-4-methyl-5-nitroaniline
CID 104815107
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-phenylaniline
CID 102832866
4-bromo-N-[(5-bromothiophen-2-yl)methyl]-2-nitroaniline
CID 43426520
N-[[2-(aminomethyl)phenyl]methyl]-2-nitroaniline
CID 62950463
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-chloro-2-methylaniline
CID 102830756

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-nitroaniline?
The IUPAC name of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-nitroaniline (CID 102832918) is N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-nitroaniline.
What is the SMILES notation for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-nitroaniline?
The canonical SMILES for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-nitroaniline is O=[N+]([O-])c1ccccc1NCc1cc(Br)c(Cl)s1.
What is the InChIKey of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-nitroaniline?
The InChIKey is PJDFXLQLVCQQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClN2O2S/c12-8-5-7(18-11(8)13)6-14-9-3-1-2-4-10(9)15(16)17/h1-5,14H,6H2.
What are the key properties of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-nitroaniline?
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-nitroaniline has a molecular weight of 347.62 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-nitroaniline is sourced from PubChem (CID 102832918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).