3-[(3-bromo-5-nitro-4-pyridinyl)amino]-1-morpholin-4-ylpropan-1-one

C12H15BrN4O4 — CID 103877898

IUPAC3-[(3-bromo-5-nitro-4-pyridinyl)amino]-1-morpholin-4-ylpropan-1-one
SMILESO=C(CCNc1c(Br)cncc1[N+](=O)[O-])N1CCOCC1
InChIInChI=1S/C12H15BrN4O4/c13-9-7-14-8-10(17(19)20)12(9)15-2-1-11(18)16-3-5-21-6-4-16/h7-8H,1-6H2,(H,14,15)
InChIKeyJGEGQHGKVBEAMY-UHFFFAOYSA-N
MW359.18 g/mol
LogP1.41
Rot. Bonds5

About 3-[(3-bromo-5-nitro-4-pyridinyl)amino]-1-morpholin-4-ylpropan-1-one

3-[(3-bromo-5-nitro-4-pyridinyl)amino]-1-morpholin-4-ylpropan-1-one (PubChem CID 103877898) has the molecular formula C12H15BrN4O4 and a molecular weight of 359.18 g/mol. Its IUPAC name is 3-[(3-bromo-5-nitro-4-pyridinyl)amino]-1-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name3-[(3-bromo-5-nitro-4-pyridinyl)amino]-1-morpholin-4-ylpropan-1-one
PubChem CID103877898
Molecular FormulaC12H15BrN4O4
Molecular Weight359.18 g/mol
Exact Mass358.03
IUPAC Name3-[(3-bromo-5-nitro-4-pyridinyl)amino]-1-morpholin-4-ylpropan-1-one
SMILESO=C(CCNc1c(Br)cncc1[N+](=O)[O-])N1CCOCC1
InChIInChI=1S/C12H15BrN4O4/c13-9-7-14-8-10(17(19)20)12(9)15-2-1-11(18)16-3-5-21-6-4-16/h7-8H,1-6H2,(H,14,15)
InChIKeyJGEGQHGKVBEAMY-UHFFFAOYSA-N
XLogP1.41
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.18
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-bromo-N-(3-morpholin-4-ylpropyl)-5-nitropyridin-4-amine
CID 84592604
3-[(1-methyl-4-nitropyrazol-3-yl)amino]-1-morpholin-4-ylpropan-1-one
CID 103080086
3-[(4-methyl-5-nitro-2-pyridinyl)amino]-1-morpholin-4-ylpropan-1-one
CID 115669026
1-morpholin-4-yl-3-[(3-nitro-2-pyridinyl)amino]propan-1-one
CID 115577529
3-bromo-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-nitropyridin-4-amine
CID 103877894
3-bromo-5-nitro-N-[2-(oxolan-3-yl)ethyl]pyridin-4-amine
CID 113413511
N'-(3-bromo-5-nitro-4-pyridinyl)-N-cyclopropylethane-1,2-diamine
CID 103519567
3-(3-amino-4-nitroanilino)-1-morpholin-4-ylpropan-1-one
CID 106749558
3-bromo-N-(3-methylsulfanylpropyl)-5-nitropyridin-4-amine
CID 103878057
3-bromo-5-nitro-N-octylpyridin-4-amine
CID 103519442
N-(3-bromo-5-nitro-4-pyridinyl)-N'-propan-2-ylethane-1,2-diamine
CID 103519566
3-[(5-bromo-2-pyridinyl)amino]-1-morpholin-4-ylpropan-1-one
CID 112692551

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-5-nitro-4-pyridinyl)amino]-1-morpholin-4-ylpropan-1-one?
The IUPAC name of 3-[(3-bromo-5-nitro-4-pyridinyl)amino]-1-morpholin-4-ylpropan-1-one (CID 103877898) is 3-[(3-bromo-5-nitro-4-pyridinyl)amino]-1-morpholin-4-ylpropan-1-one.
What is the SMILES notation for 3-[(3-bromo-5-nitro-4-pyridinyl)amino]-1-morpholin-4-ylpropan-1-one?
The canonical SMILES for 3-[(3-bromo-5-nitro-4-pyridinyl)amino]-1-morpholin-4-ylpropan-1-one is O=C(CCNc1c(Br)cncc1[N+](=O)[O-])N1CCOCC1.
What is the InChIKey of 3-[(3-bromo-5-nitro-4-pyridinyl)amino]-1-morpholin-4-ylpropan-1-one?
The InChIKey is JGEGQHGKVBEAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4O4/c13-9-7-14-8-10(17(19)20)12(9)15-2-1-11(18)16-3-5-21-6-4-16/h7-8H,1-6H2,(H,14,15).
What are the key properties of 3-[(3-bromo-5-nitro-4-pyridinyl)amino]-1-morpholin-4-ylpropan-1-one?
3-[(3-bromo-5-nitro-4-pyridinyl)amino]-1-morpholin-4-ylpropan-1-one has a molecular weight of 359.18 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-5-nitro-4-pyridinyl)amino]-1-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 103877898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).