N-[2-(5-bromothiophen-2-yl)ethyl]-6-chloro-4-nitropyridin-2-amine

C11H9BrClN3O2S — CID 114139533

IUPACN-[2-(5-bromothiophen-2-yl)ethyl]-6-chloro-4-nitropyridin-2-amine
SMILESO=[N+]([O-])c1cc(Cl)nc(NCCc2ccc(Br)s2)c1
InChIInChI=1S/C11H9BrClN3O2S/c12-9-2-1-8(19-9)3-4-14-11-6-7(16(17)18)5-10(13)15-11/h1-2,5-6H,3-4H2,(H,14,15)
InChIKeyMJAWYQPPWVMMKC-UHFFFAOYSA-N
MW362.64 g/mol
LogP4.12
Rot. Bonds5

About N-[2-(5-bromothiophen-2-yl)ethyl]-6-chloro-4-nitropyridin-2-amine

N-[2-(5-bromothiophen-2-yl)ethyl]-6-chloro-4-nitropyridin-2-amine (PubChem CID 114139533) has the molecular formula C11H9BrClN3O2S and a molecular weight of 362.64 g/mol. Its IUPAC name is N-[2-(5-bromothiophen-2-yl)ethyl]-6-chloro-4-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[2-(5-bromothiophen-2-yl)ethyl]-6-chloro-4-nitropyridin-2-amine
PubChem CID114139533
Molecular FormulaC11H9BrClN3O2S
Molecular Weight362.64 g/mol
Exact Mass360.93
IUPAC NameN-[2-(5-bromothiophen-2-yl)ethyl]-6-chloro-4-nitropyridin-2-amine
SMILESO=[N+]([O-])c1cc(Cl)nc(NCCc2ccc(Br)s2)c1
InChIInChI=1S/C11H9BrClN3O2S/c12-9-2-1-8(19-9)3-4-14-11-6-7(16(17)18)5-10(13)15-11/h1-2,5-6H,3-4H2,(H,14,15)
InChIKeyMJAWYQPPWVMMKC-UHFFFAOYSA-N
XLogP4.12
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.64
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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

2-[(6-chloro-4-nitro-2-pyridinyl)amino]ethanol
CID 103888263
N-[2-(5-bromothiophen-2-yl)ethyl]-6-chloro-2-methylsulfanylpyrimidin-4-amine
CID 114139531
1-N-[2-(5-bromothiophen-2-yl)ethyl]-4-nitrobenzene-1,2-diamine
CID 106037277
N-benzyl-6-chloro-4-nitropyridin-2-amine;2,6-dichloro-4-nitropyridine
CID 161281792
N-[2-(5-bromothiophen-2-yl)ethyl]-6-hydrazinyl-3-nitropyridin-2-amine
CID 114140159
4-N-[2-(5-bromothiophen-2-yl)ethyl]pyrimidine-2,4,6-triamine
CID 114139836
6-chloro-4-nitro-N-(5,5,5-trifluoropentyl)pyridin-2-amine
CID 103889013
N-(6-chloro-4-nitro-2-pyridinyl)-N'-ethyl-N'-methylethane-1,2-diamine
CID 103911726
N-[2-(5-bromothiophen-2-yl)ethyl]-5-nitro-1,3-thiazol-2-amine
CID 103095288
6-chloro-4-nitro-N-(2-thiomorpholin-4-ylethyl)pyridin-2-amine
CID 103888685
6-chloro-N-(2-morpholin-4-ylethyl)-4-nitropyridin-2-amine
CID 113345971
N-(2-but-3-enoxyethyl)-6-chloro-4-nitropyridin-2-amine
CID 103889042

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromothiophen-2-yl)ethyl]-6-chloro-4-nitropyridin-2-amine?
The IUPAC name of N-[2-(5-bromothiophen-2-yl)ethyl]-6-chloro-4-nitropyridin-2-amine (CID 114139533) is N-[2-(5-bromothiophen-2-yl)ethyl]-6-chloro-4-nitropyridin-2-amine.
What is the SMILES notation for N-[2-(5-bromothiophen-2-yl)ethyl]-6-chloro-4-nitropyridin-2-amine?
The canonical SMILES for N-[2-(5-bromothiophen-2-yl)ethyl]-6-chloro-4-nitropyridin-2-amine is O=[N+]([O-])c1cc(Cl)nc(NCCc2ccc(Br)s2)c1.
What is the InChIKey of N-[2-(5-bromothiophen-2-yl)ethyl]-6-chloro-4-nitropyridin-2-amine?
The InChIKey is MJAWYQPPWVMMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClN3O2S/c12-9-2-1-8(19-9)3-4-14-11-6-7(16(17)18)5-10(13)15-11/h1-2,5-6H,3-4H2,(H,14,15).
What are the key properties of N-[2-(5-bromothiophen-2-yl)ethyl]-6-chloro-4-nitropyridin-2-amine?
N-[2-(5-bromothiophen-2-yl)ethyl]-6-chloro-4-nitropyridin-2-amine has a molecular weight of 362.64 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-bromothiophen-2-yl)ethyl]-6-chloro-4-nitropyridin-2-amine is sourced from PubChem (CID 114139533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).