3-bromo-N-[1-(furan-2-yl)propan-2-yl]-5-nitropyridin-4-amine

C12H12BrN3O3 — CID 103519288

IUPAC3-bromo-N-[1-(furan-2-yl)propan-2-yl]-5-nitropyridin-4-amine
SMILESCC(Cc1ccco1)Nc1c(Br)cncc1[N+](=O)[O-]
InChIInChI=1S/C12H12BrN3O3/c1-8(5-9-3-2-4-19-9)15-12-10(13)6-14-7-11(12)16(17)18/h2-4,6-8H,5H2,1H3,(H,14,15)
InChIKeyFDRPHHBPLJNDHU-UHFFFAOYSA-N
MW326.15 g/mol
LogP3.39
Rot. Bonds5

About 3-bromo-N-[1-(furan-2-yl)propan-2-yl]-5-nitropyridin-4-amine

3-bromo-N-[1-(furan-2-yl)propan-2-yl]-5-nitropyridin-4-amine (PubChem CID 103519288) has the molecular formula C12H12BrN3O3 and a molecular weight of 326.15 g/mol. Its IUPAC name is 3-bromo-N-[1-(furan-2-yl)propan-2-yl]-5-nitropyridin-4-amine.

Molecular Properties

Compound Name3-bromo-N-[1-(furan-2-yl)propan-2-yl]-5-nitropyridin-4-amine
PubChem CID103519288
Molecular FormulaC12H12BrN3O3
Molecular Weight326.15 g/mol
Exact Mass325.01
IUPAC Name3-bromo-N-[1-(furan-2-yl)propan-2-yl]-5-nitropyridin-4-amine
SMILESCC(Cc1ccco1)Nc1c(Br)cncc1[N+](=O)[O-]
InChIInChI=1S/C12H12BrN3O3/c1-8(5-9-3-2-4-19-9)15-12-10(13)6-14-7-11(12)16(17)18/h2-4,6-8H,5H2,1H3,(H,14,15)
InChIKeyFDRPHHBPLJNDHU-UHFFFAOYSA-N
XLogP3.39
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.15
LogP ≤ 53.39
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-bromo-2-nitrophenyl)methyl]-1-(furan-2-yl)propan-2-amine
CID 114381134
6-N-ethyl-2-N-[1-(furan-2-yl)propan-2-yl]-3-nitropyridine-2,6-diamine
CID 80781940
3-bromo-5-nitro-N-(1-pyridin-2-ylethyl)pyridin-4-amine
CID 103877877
N-(3-bromo-5-nitro-4-pyridinyl)-N'-propan-2-ylethane-1,2-diamine
CID 103519566
N-[1-(furan-2-yl)propan-2-yl]-5-methylpyridin-3-amine
CID 107584649
2-N-(3-bromo-5-nitro-4-pyridinyl)-1-N,1-N,3-trimethylbutane-1,2-diamine
CID 103519311
3-bromo-N-(4-methylpent-1-yn-3-yl)-5-nitropyridin-4-amine
CID 114202605
2-chloro-N-[1-(furan-2-yl)propan-2-yl]-5-nitropyridine-4-carboxamide
CID 103732716
N-[1-(furan-2-yl)propan-2-yl]-6-hydrazinylpyrazin-2-amine
CID 80896852
5-bromo-N-[1-(furan-2-yl)propan-2-yl]-4-methylpyridin-2-amine
CID 115773907
2-(2-nitropropyl)furan
CID 14929135
6-bromo-4-N-[1-(furan-2-yl)propan-2-yl]quinoline-3,4-diamine
CID 61469421

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[1-(furan-2-yl)propan-2-yl]-5-nitropyridin-4-amine?
The IUPAC name of 3-bromo-N-[1-(furan-2-yl)propan-2-yl]-5-nitropyridin-4-amine (CID 103519288) is 3-bromo-N-[1-(furan-2-yl)propan-2-yl]-5-nitropyridin-4-amine.
What is the SMILES notation for 3-bromo-N-[1-(furan-2-yl)propan-2-yl]-5-nitropyridin-4-amine?
The canonical SMILES for 3-bromo-N-[1-(furan-2-yl)propan-2-yl]-5-nitropyridin-4-amine is CC(Cc1ccco1)Nc1c(Br)cncc1[N+](=O)[O-].
What is the InChIKey of 3-bromo-N-[1-(furan-2-yl)propan-2-yl]-5-nitropyridin-4-amine?
The InChIKey is FDRPHHBPLJNDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O3/c1-8(5-9-3-2-4-19-9)15-12-10(13)6-14-7-11(12)16(17)18/h2-4,6-8H,5H2,1H3,(H,14,15).
What are the key properties of 3-bromo-N-[1-(furan-2-yl)propan-2-yl]-5-nitropyridin-4-amine?
3-bromo-N-[1-(furan-2-yl)propan-2-yl]-5-nitropyridin-4-amine has a molecular weight of 326.15 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[1-(furan-2-yl)propan-2-yl]-5-nitropyridin-4-amine is sourced from PubChem (CID 103519288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).