N-[(3-bromothiophen-2-yl)methyl]-6-nitropyridin-3-amine

C10H8BrN3O2S — CID 78992969

IUPACN-[(3-bromothiophen-2-yl)methyl]-6-nitropyridin-3-amine
SMILESO=[N+]([O-])c1ccc(NCc2sccc2Br)cn1
InChIInChI=1S/C10H8BrN3O2S/c11-8-3-4-17-9(8)6-12-7-1-2-10(13-5-7)14(15)16/h1-5,12H,6H2
InChIKeyNRNZEYDEUPRBGY-UHFFFAOYSA-N
MW314.16 g/mol
LogP3.43
Rot. Bonds4

About N-[(3-bromothiophen-2-yl)methyl]-6-nitropyridin-3-amine

N-[(3-bromothiophen-2-yl)methyl]-6-nitropyridin-3-amine (PubChem CID 78992969) has the molecular formula C10H8BrN3O2S and a molecular weight of 314.16 g/mol. Its IUPAC name is N-[(3-bromothiophen-2-yl)methyl]-6-nitropyridin-3-amine.

Molecular Properties

Compound NameN-[(3-bromothiophen-2-yl)methyl]-6-nitropyridin-3-amine
PubChem CID78992969
Molecular FormulaC10H8BrN3O2S
Molecular Weight314.16 g/mol
Exact Mass312.95
IUPAC NameN-[(3-bromothiophen-2-yl)methyl]-6-nitropyridin-3-amine
SMILESO=[N+]([O-])c1ccc(NCc2sccc2Br)cn1
InChIInChI=1S/C10H8BrN3O2S/c11-8-3-4-17-9(8)6-12-7-1-2-10(13-5-7)14(15)16/h1-5,12H,6H2
InChIKeyNRNZEYDEUPRBGY-UHFFFAOYSA-N
XLogP3.43
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.16
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(3-bromothiophen-2-yl)methyl]-3-ethoxy-5-nitroaniline
CID 80724722
N-[(3-bromothiophen-2-yl)methyl]-3-chloro-4-nitroaniline
CID 82864893
N-benzyl-6-nitropyridin-3-amine
CID 55024435
5-[(3-bromothiophen-2-yl)methylamino]pyridine-2-carbothioamide
CID 113320993
N-[(3-bromothiophen-2-yl)methyl]-4-(1,3-thiazol-2-yl)aniline
CID 115380154
N-[(3-bromothiophen-2-yl)methyl]-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106749469
6-nitro-N-(1,2-oxazol-5-ylmethyl)pyridin-3-amine
CID 106418902
N-methyl-N'-(6-nitro-3-pyridinyl)ethane-1,2-diamine
CID 62658550
N-[(3-bromothiophen-2-yl)methyl]-6-nitroquinolin-2-amine
CID 78983744
N-[(1-methylcyclopropyl)methyl]-6-nitropyridin-3-amine
CID 103724988
N-(2-methyl-2-thiophen-2-ylpropyl)-6-nitropyridin-3-amine
CID 78993099
N-[(3,4-difluorophenyl)methyl]-6-nitropyridin-3-amine
CID 55070897

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-6-nitropyridin-3-amine?
The IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-6-nitropyridin-3-amine (CID 78992969) is N-[(3-bromothiophen-2-yl)methyl]-6-nitropyridin-3-amine.
What is the SMILES notation for N-[(3-bromothiophen-2-yl)methyl]-6-nitropyridin-3-amine?
The canonical SMILES for N-[(3-bromothiophen-2-yl)methyl]-6-nitropyridin-3-amine is O=[N+]([O-])c1ccc(NCc2sccc2Br)cn1.
What is the InChIKey of N-[(3-bromothiophen-2-yl)methyl]-6-nitropyridin-3-amine?
The InChIKey is NRNZEYDEUPRBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrN3O2S/c11-8-3-4-17-9(8)6-12-7-1-2-10(13-5-7)14(15)16/h1-5,12H,6H2.
What are the key properties of N-[(3-bromothiophen-2-yl)methyl]-6-nitropyridin-3-amine?
N-[(3-bromothiophen-2-yl)methyl]-6-nitropyridin-3-amine has a molecular weight of 314.16 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromothiophen-2-yl)methyl]-6-nitropyridin-3-amine is sourced from PubChem (CID 78992969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).