4-[(4,5-dibromothiophen-2-yl)methylamino]-3-nitrophenol

C11H8Br2N2O3S — CID 102834080

IUPAC4-[(4,5-dibromothiophen-2-yl)methylamino]-3-nitrophenol
SMILESO=[N+]([O-])c1cc(O)ccc1NCc1cc(Br)c(Br)s1
InChIInChI=1S/C11H8Br2N2O3S/c12-8-4-7(19-11(8)13)5-14-9-2-1-6(16)3-10(9)15(17)18/h1-4,14,16H,5H2
InChIKeyPQSAHBCKOIYNDI-UHFFFAOYSA-N
MW408.07 g/mol
LogP4.50
Rot. Bonds4

About 4-[(4,5-dibromothiophen-2-yl)methylamino]-3-nitrophenol

4-[(4,5-dibromothiophen-2-yl)methylamino]-3-nitrophenol (PubChem CID 102834080) has the molecular formula C11H8Br2N2O3S and a molecular weight of 408.07 g/mol. Its IUPAC name is 4-[(4,5-dibromothiophen-2-yl)methylamino]-3-nitrophenol.

Molecular Properties

Compound Name4-[(4,5-dibromothiophen-2-yl)methylamino]-3-nitrophenol
PubChem CID102834080
Molecular FormulaC11H8Br2N2O3S
Molecular Weight408.07 g/mol
Exact Mass405.86
IUPAC Name4-[(4,5-dibromothiophen-2-yl)methylamino]-3-nitrophenol
SMILESO=[N+]([O-])c1cc(O)ccc1NCc1cc(Br)c(Br)s1
InChIInChI=1S/C11H8Br2N2O3S/c12-8-4-7(19-11(8)13)5-14-9-2-1-6(16)3-10(9)15(17)18/h1-4,14,16H,5H2
InChIKeyPQSAHBCKOIYNDI-UHFFFAOYSA-N
XLogP4.50
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.07
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4,5-dibromothiophen-2-yl)methyl]-6-nitro-1,3-benzodioxol-5-amine
CID 102832279
3-nitro-4-(1H-pyrrol-3-ylmethylamino)phenol
CID 66410058
4-[(4-fluorophenyl)methylamino]-3-nitrophenol
CID 43750808
4-[(5-ethylfuran-2-yl)methylamino]-3-nitrophenol
CID 62345637
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-nitroaniline
CID 102832918
4-bromo-N-[(5-bromothiophen-2-yl)methyl]-2-nitroaniline
CID 43426520
4-[(5-chloro-2-fluorophenyl)methylamino]-3-nitrophenol
CID 114842015
4-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-nitrophenol
CID 81411844
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-5-chloro-2-nitroaniline
CID 102832265
4-(methylamino)-3-nitrophenol
CID 22832045
4-[(2,4-dinitroanilino)methyl]phenol
CID 46530969
N-[(4,5-dibromothiophen-2-yl)methyl]-1-(4-nitrophenyl)methanamine
CID 102834175

Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dibromothiophen-2-yl)methylamino]-3-nitrophenol?
The IUPAC name of 4-[(4,5-dibromothiophen-2-yl)methylamino]-3-nitrophenol (CID 102834080) is 4-[(4,5-dibromothiophen-2-yl)methylamino]-3-nitrophenol.
What is the SMILES notation for 4-[(4,5-dibromothiophen-2-yl)methylamino]-3-nitrophenol?
The canonical SMILES for 4-[(4,5-dibromothiophen-2-yl)methylamino]-3-nitrophenol is O=[N+]([O-])c1cc(O)ccc1NCc1cc(Br)c(Br)s1.
What is the InChIKey of 4-[(4,5-dibromothiophen-2-yl)methylamino]-3-nitrophenol?
The InChIKey is PQSAHBCKOIYNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Br2N2O3S/c12-8-4-7(19-11(8)13)5-14-9-2-1-6(16)3-10(9)15(17)18/h1-4,14,16H,5H2.
What are the key properties of 4-[(4,5-dibromothiophen-2-yl)methylamino]-3-nitrophenol?
4-[(4,5-dibromothiophen-2-yl)methylamino]-3-nitrophenol has a molecular weight of 408.07 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dibromothiophen-2-yl)methylamino]-3-nitrophenol is sourced from PubChem (CID 102834080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).