N-[(5-methylthiophen-2-yl)methyl]-3-nitropyridin-4-amine

C11H11N3O2S — CID 55029707

IUPACN-[(5-methylthiophen-2-yl)methyl]-3-nitropyridin-4-amine
SMILESCc1ccc(CNc2ccncc2[N+](=O)[O-])s1
InChIInChI=1S/C11H11N3O2S/c1-8-2-3-9(17-8)6-13-10-4-5-12-7-11(10)14(15)16/h2-5,7H,6H2,1H3,(H,12,13)
InChIKeyLEYZMRHOZOUDIO-UHFFFAOYSA-N
MW249.30 g/mol
LogP2.97
Rot. Bonds4

About N-[(5-methylthiophen-2-yl)methyl]-3-nitropyridin-4-amine

N-[(5-methylthiophen-2-yl)methyl]-3-nitropyridin-4-amine (PubChem CID 55029707) has the molecular formula C11H11N3O2S and a molecular weight of 249.30 g/mol. Its IUPAC name is N-[(5-methylthiophen-2-yl)methyl]-3-nitropyridin-4-amine.

Molecular Properties

Compound NameN-[(5-methylthiophen-2-yl)methyl]-3-nitropyridin-4-amine
PubChem CID55029707
Molecular FormulaC11H11N3O2S
Molecular Weight249.30 g/mol
Exact Mass249.06
IUPAC NameN-[(5-methylthiophen-2-yl)methyl]-3-nitropyridin-4-amine
SMILESCc1ccc(CNc2ccncc2[N+](=O)[O-])s1
InChIInChI=1S/C11H11N3O2S/c1-8-2-3-9(17-8)6-13-10-4-5-12-7-11(10)14(15)16/h2-5,7H,6H2,1H3,(H,12,13)
InChIKeyLEYZMRHOZOUDIO-UHFFFAOYSA-N
XLogP2.97
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 52.97
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-[(4,5-dimethylthiophen-2-yl)methyl]-3-nitropyridin-4-amine
CID 65245868
3-nitro-N-(1,3-thiazol-5-ylmethyl)pyridin-4-amine
CID 104577455
3-bromo-N-[(5-methylthiophen-2-yl)methyl]-5-nitropyridin-4-amine
CID 113343653
1-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-(3-nitro-4-pyridinyl)urea
CID 84599352
4-fluoro-N-[(5-methylthiophen-2-yl)methyl]-2-nitroaniline
CID 43685252
3-bromo-N-[(5-methylthiophen-2-yl)methyl]pyridin-4-amine
CID 104776991
N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-nitropyridin-4-amine
CID 103704513
N-[(2-methyl-3-nitrophenyl)methyl]-3-nitropyridin-4-amine
CID 103112027
3-nitro-N-(1,3-thiazol-2-ylmethyl)pyridin-4-amine
CID 61285246
4-methyl-N-[(5-methylthiophen-2-yl)methyl]-5-nitropyridin-2-amine
CID 79176589
N-(2-methylprop-2-enyl)-3-nitropyridin-4-amine
CID 114617697
N-[(2-fluorophenyl)methyl]-3-nitropyridin-4-amine
CID 10332195

Frequently Asked Questions

What is the IUPAC name of N-[(5-methylthiophen-2-yl)methyl]-3-nitropyridin-4-amine?
The IUPAC name of N-[(5-methylthiophen-2-yl)methyl]-3-nitropyridin-4-amine (CID 55029707) is N-[(5-methylthiophen-2-yl)methyl]-3-nitropyridin-4-amine.
What is the SMILES notation for N-[(5-methylthiophen-2-yl)methyl]-3-nitropyridin-4-amine?
The canonical SMILES for N-[(5-methylthiophen-2-yl)methyl]-3-nitropyridin-4-amine is Cc1ccc(CNc2ccncc2[N+](=O)[O-])s1.
What is the InChIKey of N-[(5-methylthiophen-2-yl)methyl]-3-nitropyridin-4-amine?
The InChIKey is LEYZMRHOZOUDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2S/c1-8-2-3-9(17-8)6-13-10-4-5-12-7-11(10)14(15)16/h2-5,7H,6H2,1H3,(H,12,13).
What are the key properties of N-[(5-methylthiophen-2-yl)methyl]-3-nitropyridin-4-amine?
N-[(5-methylthiophen-2-yl)methyl]-3-nitropyridin-4-amine has a molecular weight of 249.30 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methylthiophen-2-yl)methyl]-3-nitropyridin-4-amine is sourced from PubChem (CID 55029707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).