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

C11H10BrN3O2S — CID 113343653

IUPAC3-bromo-N-[(5-methylthiophen-2-yl)methyl]-5-nitropyridin-4-amine
SMILESCc1ccc(CNc2c(Br)cncc2[N+](=O)[O-])s1
InChIInChI=1S/C11H10BrN3O2S/c1-7-2-3-8(18-7)4-14-11-9(12)5-13-6-10(11)15(16)17/h2-3,5-6H,4H2,1H3,(H,13,14)
InChIKeyDODHDWDJQBFFNI-UHFFFAOYSA-N
MW328.19 g/mol
LogP3.73
Rot. Bonds4

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

3-bromo-N-[(5-methylthiophen-2-yl)methyl]-5-nitropyridin-4-amine (PubChem CID 113343653) has the molecular formula C11H10BrN3O2S and a molecular weight of 328.19 g/mol. Its IUPAC name is 3-bromo-N-[(5-methylthiophen-2-yl)methyl]-5-nitropyridin-4-amine.

Molecular Properties

Compound Name3-bromo-N-[(5-methylthiophen-2-yl)methyl]-5-nitropyridin-4-amine
PubChem CID113343653
Molecular FormulaC11H10BrN3O2S
Molecular Weight328.19 g/mol
Exact Mass326.97
IUPAC Name3-bromo-N-[(5-methylthiophen-2-yl)methyl]-5-nitropyridin-4-amine
SMILESCc1ccc(CNc2c(Br)cncc2[N+](=O)[O-])s1
InChIInChI=1S/C11H10BrN3O2S/c1-7-2-3-8(18-7)4-14-11-9(12)5-13-6-10(11)15(16)17/h2-3,5-6H,4H2,1H3,(H,13,14)
InChIKeyDODHDWDJQBFFNI-UHFFFAOYSA-N
XLogP3.73
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.19
LogP ≤ 53.73
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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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(5-methylthiophen-2-yl)methyl]-5-nitropyridin-4-amine?
The IUPAC name of 3-bromo-N-[(5-methylthiophen-2-yl)methyl]-5-nitropyridin-4-amine (CID 113343653) is 3-bromo-N-[(5-methylthiophen-2-yl)methyl]-5-nitropyridin-4-amine.
What is the SMILES notation for 3-bromo-N-[(5-methylthiophen-2-yl)methyl]-5-nitropyridin-4-amine?
The canonical SMILES for 3-bromo-N-[(5-methylthiophen-2-yl)methyl]-5-nitropyridin-4-amine is Cc1ccc(CNc2c(Br)cncc2[N+](=O)[O-])s1.
What is the InChIKey of 3-bromo-N-[(5-methylthiophen-2-yl)methyl]-5-nitropyridin-4-amine?
The InChIKey is DODHDWDJQBFFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O2S/c1-7-2-3-8(18-7)4-14-11-9(12)5-13-6-10(11)15(16)17/h2-3,5-6H,4H2,1H3,(H,13,14).
What are the key properties of 3-bromo-N-[(5-methylthiophen-2-yl)methyl]-5-nitropyridin-4-amine?
3-bromo-N-[(5-methylthiophen-2-yl)methyl]-5-nitropyridin-4-amine has a molecular weight of 328.19 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(5-methylthiophen-2-yl)methyl]-5-nitropyridin-4-amine is sourced from PubChem (CID 113343653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).