N-[(4-bromothiophen-2-yl)methyl]-3-hydrazinyl-5-nitroaniline

C11H11BrN4O2S — CID 80917328

IUPACN-[(4-bromothiophen-2-yl)methyl]-3-hydrazinyl-5-nitroaniline
SMILESNNc1cc(NCc2cc(Br)cs2)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H11BrN4O2S/c12-7-1-11(19-6-7)5-14-8-2-9(15-13)4-10(3-8)16(17)18/h1-4,6,14-15H,5,13H2
InChIKeyMPIPYQVGGLIMKA-UHFFFAOYSA-N
MW343.21 g/mol
LogP3.32
Rot. Bonds5

About N-[(4-bromothiophen-2-yl)methyl]-3-hydrazinyl-5-nitroaniline

N-[(4-bromothiophen-2-yl)methyl]-3-hydrazinyl-5-nitroaniline (PubChem CID 80917328) has the molecular formula C11H11BrN4O2S and a molecular weight of 343.21 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-3-hydrazinyl-5-nitroaniline.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-3-hydrazinyl-5-nitroaniline
PubChem CID80917328
Molecular FormulaC11H11BrN4O2S
Molecular Weight343.21 g/mol
Exact Mass341.98
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-3-hydrazinyl-5-nitroaniline
SMILESNNc1cc(NCc2cc(Br)cs2)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H11BrN4O2S/c12-7-1-11(19-6-7)5-14-8-2-9(15-13)4-10(3-8)16(17)18/h1-4,6,14-15H,5,13H2
InChIKeyMPIPYQVGGLIMKA-UHFFFAOYSA-N
XLogP3.32
TPSA93.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.21
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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

3-hydrazinyl-5-nitro-N-(pyridin-4-ylmethyl)aniline
CID 80943435
2-(3-hydrazinyl-5-nitroanilino)acetamide
CID 80931618
N-[(2-chlorophenyl)methyl]-3-hydrazinyl-5-nitroaniline
CID 80932130
3-hydrazinyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-5-nitroaniline
CID 114181142
3-(3-hydrazinyl-5-nitroanilino)propan-1-ol
CID 80944084
N-(2,2-dimethylbutyl)-3-hydrazinyl-5-nitroaniline
CID 103466749
3-hydrazinyl-5-nitro-N-[2-(1,3-thiazol-2-yl)ethyl]aniline
CID 80914336
3-hydrazinyl-N-[(1-methylpyrazol-4-yl)methyl]-5-nitroaniline
CID 80908372
N-[(3-bromo-5-nitrophenyl)methyl]thiophen-3-amine
CID 103350889
N-[(4-bromothiophen-2-yl)methyl]-2-(4-nitrophenyl)acetamide
CID 47250405
3-hydrazinyl-N-(2-methyl-2-methylsulfonylpropyl)-5-nitroaniline
CID 80929129
3-hydrazinyl-N-(3-methylsulfanylpropyl)-5-nitroaniline
CID 80913011

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-3-hydrazinyl-5-nitroaniline?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-3-hydrazinyl-5-nitroaniline (CID 80917328) is N-[(4-bromothiophen-2-yl)methyl]-3-hydrazinyl-5-nitroaniline.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-3-hydrazinyl-5-nitroaniline?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-3-hydrazinyl-5-nitroaniline is NNc1cc(NCc2cc(Br)cs2)cc([N+](=O)[O-])c1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-3-hydrazinyl-5-nitroaniline?
The InChIKey is MPIPYQVGGLIMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN4O2S/c12-7-1-11(19-6-7)5-14-8-2-9(15-13)4-10(3-8)16(17)18/h1-4,6,14-15H,5,13H2.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-3-hydrazinyl-5-nitroaniline?
N-[(4-bromothiophen-2-yl)methyl]-3-hydrazinyl-5-nitroaniline has a molecular weight of 343.21 g/mol, XLogP of 3.32, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-3-hydrazinyl-5-nitroaniline is sourced from PubChem (CID 80917328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).