N-[(5-bromothiophen-3-yl)methyl]-4-nitroaniline

C11H9BrN2O2S — CID 43433494

IUPACN-[(5-bromothiophen-3-yl)methyl]-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCc2csc(Br)c2)cc1
InChIInChI=1S/C11H9BrN2O2S/c12-11-5-8(7-17-11)6-13-9-1-3-10(4-2-9)14(15)16/h1-5,7,13H,6H2
InChIKeyPGLPCEAJXVGRFC-UHFFFAOYSA-N
MW313.18 g/mol
LogP4.03
Rot. Bonds4

About N-[(5-bromothiophen-3-yl)methyl]-4-nitroaniline

N-[(5-bromothiophen-3-yl)methyl]-4-nitroaniline (PubChem CID 43433494) has the molecular formula C11H9BrN2O2S and a molecular weight of 313.18 g/mol. Its IUPAC name is N-[(5-bromothiophen-3-yl)methyl]-4-nitroaniline.

Molecular Properties

Compound NameN-[(5-bromothiophen-3-yl)methyl]-4-nitroaniline
PubChem CID43433494
Molecular FormulaC11H9BrN2O2S
Molecular Weight313.18 g/mol
Exact Mass311.96
IUPAC NameN-[(5-bromothiophen-3-yl)methyl]-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCc2csc(Br)c2)cc1
InChIInChI=1S/C11H9BrN2O2S/c12-11-5-8(7-17-11)6-13-9-1-3-10(4-2-9)14(15)16/h1-5,7,13H,6H2
InChIKeyPGLPCEAJXVGRFC-UHFFFAOYSA-N
XLogP4.03
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.18
LogP ≤ 54.03
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-[(5-bromothiophen-3-yl)methylamino]phenyl]methanesulfonamide
CID 43745273
4-[(5-bromothiophen-3-yl)methylamino]-3-nitrobenzonitrile
CID 47185045
4-nitro-N-(pyridin-4-ylmethyl)aniline
CID 3927656
4-methyl-N-[(4-nitrophenyl)methyl]aniline
CID 1132994
N-[(3,4-difluorophenyl)methyl]-4-nitroaniline
CID 43425353
2-bromo-4-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 60812585
4-nitro-N-(pyrimidin-5-ylmethyl)aniline
CID 62758232
2-bromo-4-[(4-nitrophenyl)methylamino]benzonitrile
CID 107280296
5-[(4-nitroanilino)methyl]thiophene-3-carbonitrile
CID 79614520
4-nitro-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66409169
N-[(2-bromophenyl)methyl]-4-nitroaniline
CID 43425349
N-[(5-bromothiophen-3-yl)methyl]-4-fluoro-3-methylaniline
CID 62810399

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-4-nitroaniline?
The IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-4-nitroaniline (CID 43433494) is N-[(5-bromothiophen-3-yl)methyl]-4-nitroaniline.
What is the SMILES notation for N-[(5-bromothiophen-3-yl)methyl]-4-nitroaniline?
The canonical SMILES for N-[(5-bromothiophen-3-yl)methyl]-4-nitroaniline is O=[N+]([O-])c1ccc(NCc2csc(Br)c2)cc1.
What is the InChIKey of N-[(5-bromothiophen-3-yl)methyl]-4-nitroaniline?
The InChIKey is PGLPCEAJXVGRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O2S/c12-11-5-8(7-17-11)6-13-9-1-3-10(4-2-9)14(15)16/h1-5,7,13H,6H2.
What are the key properties of N-[(5-bromothiophen-3-yl)methyl]-4-nitroaniline?
N-[(5-bromothiophen-3-yl)methyl]-4-nitroaniline has a molecular weight of 313.18 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-3-yl)methyl]-4-nitroaniline is sourced from PubChem (CID 43433494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).