3-bromo-5-nitro-N-[2-(oxolan-3-yl)ethyl]pyridin-4-amine

C11H14BrN3O3 — CID 113413511

IUPAC3-bromo-5-nitro-N-[2-(oxolan-3-yl)ethyl]pyridin-4-amine
SMILESO=[N+]([O-])c1cncc(Br)c1NCCC1CCOC1
InChIInChI=1S/C11H14BrN3O3/c12-9-5-13-6-10(15(16)17)11(9)14-3-1-8-2-4-18-7-8/h5-6,8H,1-4,7H2,(H,13,14)
InChIKeyUMZNLOVSASVEMH-UHFFFAOYSA-N
MW316.16 g/mol
LogP2.59
Rot. Bonds5

About 3-bromo-5-nitro-N-[2-(oxolan-3-yl)ethyl]pyridin-4-amine

3-bromo-5-nitro-N-[2-(oxolan-3-yl)ethyl]pyridin-4-amine (PubChem CID 113413511) has the molecular formula C11H14BrN3O3 and a molecular weight of 316.16 g/mol. Its IUPAC name is 3-bromo-5-nitro-N-[2-(oxolan-3-yl)ethyl]pyridin-4-amine.

Molecular Properties

Compound Name3-bromo-5-nitro-N-[2-(oxolan-3-yl)ethyl]pyridin-4-amine
PubChem CID113413511
Molecular FormulaC11H14BrN3O3
Molecular Weight316.16 g/mol
Exact Mass315.02
IUPAC Name3-bromo-5-nitro-N-[2-(oxolan-3-yl)ethyl]pyridin-4-amine
SMILESO=[N+]([O-])c1cncc(Br)c1NCCC1CCOC1
InChIInChI=1S/C11H14BrN3O3/c12-9-5-13-6-10(15(16)17)11(9)14-3-1-8-2-4-18-7-8/h5-6,8H,1-4,7H2,(H,13,14)
InChIKeyUMZNLOVSASVEMH-UHFFFAOYSA-N
XLogP2.59
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.16
LogP ≤ 52.59
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-bromo-5-nitro-4-pyridinyl)-N-cyclopropylethane-1,2-diamine
CID 103519567
3-bromo-N-(3-morpholin-4-ylpropyl)-5-nitropyridin-4-amine
CID 84592604
N-[2-(4-aminocyclohexyl)oxyethyl]-3-bromo-5-nitropyridin-4-amine
CID 103519602
4-[[(3-bromo-5-nitro-4-pyridinyl)amino]methyl]cyclohexan-1-ol
CID 106130057
3-[(3-bromo-5-nitro-4-pyridinyl)amino]-1-morpholin-4-ylpropan-1-one
CID 103877898
3-bromo-N-[(4-methylcyclohexyl)methyl]-5-nitropyridin-4-amine
CID 103519370
N-(3-bromo-5-nitro-4-pyridinyl)-N'-propan-2-ylethane-1,2-diamine
CID 103519566
3-bromo-5-nitro-N-octylpyridin-4-amine
CID 103519442
3-bromo-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-nitropyridin-4-amine
CID 103877894
3-bromo-N-(3-methylsulfanylpropyl)-5-nitropyridin-4-amine
CID 103878057
3-bromo-5-nitro-N-(2-propan-2-yloxyethyl)pyridin-4-amine
CID 113428729
3-bromo-5-nitro-N-(1,3-thiazol-5-ylmethyl)pyridin-4-amine
CID 113428793

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-nitro-N-[2-(oxolan-3-yl)ethyl]pyridin-4-amine?
The IUPAC name of 3-bromo-5-nitro-N-[2-(oxolan-3-yl)ethyl]pyridin-4-amine (CID 113413511) is 3-bromo-5-nitro-N-[2-(oxolan-3-yl)ethyl]pyridin-4-amine.
What is the SMILES notation for 3-bromo-5-nitro-N-[2-(oxolan-3-yl)ethyl]pyridin-4-amine?
The canonical SMILES for 3-bromo-5-nitro-N-[2-(oxolan-3-yl)ethyl]pyridin-4-amine is O=[N+]([O-])c1cncc(Br)c1NCCC1CCOC1.
What is the InChIKey of 3-bromo-5-nitro-N-[2-(oxolan-3-yl)ethyl]pyridin-4-amine?
The InChIKey is UMZNLOVSASVEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3O3/c12-9-5-13-6-10(15(16)17)11(9)14-3-1-8-2-4-18-7-8/h5-6,8H,1-4,7H2,(H,13,14).
What are the key properties of 3-bromo-5-nitro-N-[2-(oxolan-3-yl)ethyl]pyridin-4-amine?
3-bromo-5-nitro-N-[2-(oxolan-3-yl)ethyl]pyridin-4-amine has a molecular weight of 316.16 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-nitro-N-[2-(oxolan-3-yl)ethyl]pyridin-4-amine is sourced from PubChem (CID 113413511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).