3-bromo-N-[(2-methoxy-3-pyridinyl)methyl]-5-nitropyridin-2-amine

C12H11BrN4O3 — CID 79535598

IUPAC3-bromo-N-[(2-methoxy-3-pyridinyl)methyl]-5-nitropyridin-2-amine
SMILESCOc1ncccc1CNc1ncc([N+](=O)[O-])cc1Br
InChIInChI=1S/C12H11BrN4O3/c1-20-12-8(3-2-4-14-12)6-15-11-10(13)5-9(7-16-11)17(18)19/h2-5,7H,6H2,1H3,(H,15,16)
InChIKeyJPUFROFOPODTEL-UHFFFAOYSA-N
MW339.15 g/mol
LogP2.77
Rot. Bonds5

About 3-bromo-N-[(2-methoxy-3-pyridinyl)methyl]-5-nitropyridin-2-amine

3-bromo-N-[(2-methoxy-3-pyridinyl)methyl]-5-nitropyridin-2-amine (PubChem CID 79535598) has the molecular formula C12H11BrN4O3 and a molecular weight of 339.15 g/mol. Its IUPAC name is 3-bromo-N-[(2-methoxy-3-pyridinyl)methyl]-5-nitropyridin-2-amine.

Molecular Properties

Compound Name3-bromo-N-[(2-methoxy-3-pyridinyl)methyl]-5-nitropyridin-2-amine
PubChem CID79535598
Molecular FormulaC12H11BrN4O3
Molecular Weight339.15 g/mol
Exact Mass338.00
IUPAC Name3-bromo-N-[(2-methoxy-3-pyridinyl)methyl]-5-nitropyridin-2-amine
SMILESCOc1ncccc1CNc1ncc([N+](=O)[O-])cc1Br
InChIInChI=1S/C12H11BrN4O3/c1-20-12-8(3-2-4-14-12)6-15-11-10(13)5-9(7-16-11)17(18)19/h2-5,7H,6H2,1H3,(H,15,16)
InChIKeyJPUFROFOPODTEL-UHFFFAOYSA-N
XLogP2.77
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.15
LogP ≤ 52.77
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

N-[[2-(aminomethyl)phenyl]methyl]-3-bromo-5-nitropyridin-2-amine
CID 79535255
2-chloro-N-[(2-methoxy-3-pyridinyl)methyl]-4-nitroaniline
CID 46604120
N-[(2-methoxy-3-pyridinyl)methyl]-1-(4-nitrophenyl)ethanamine
CID 60858170
5-methoxy-N-[(2-methoxy-3-pyridinyl)methyl]-2-nitroaniline
CID 79034228
3-bromo-5-nitro-N-[(2-piperidin-1-ylphenyl)methyl]pyridin-2-amine
CID 133439643
N-[(2-methoxy-3-pyridinyl)methyl]-5-nitro-1,3-thiazol-2-amine
CID 102770482
3-bromo-N-[(2-methoxy-3-pyridinyl)methyl]pyridin-4-amine
CID 104776820
1-[(3-bromo-5-nitro-2-pyridinyl)amino]-2-methylpropan-2-ol
CID 79535072
N-[(2-methoxy-3-pyridinyl)methyl]-4-methyl-3-nitroaniline
CID 62912632
3-bromo-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-5-nitropyridin-2-amine
CID 133449094
N-[[4-(aminomethyl)phenyl]methyl]-3-bromo-5-nitropyridin-2-amine
CID 81090772
3-bromo-N-[(4-fluorophenyl)methyl]-5-nitropyridin-2-amine
CID 79534423

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(2-methoxy-3-pyridinyl)methyl]-5-nitropyridin-2-amine?
The IUPAC name of 3-bromo-N-[(2-methoxy-3-pyridinyl)methyl]-5-nitropyridin-2-amine (CID 79535598) is 3-bromo-N-[(2-methoxy-3-pyridinyl)methyl]-5-nitropyridin-2-amine.
What is the SMILES notation for 3-bromo-N-[(2-methoxy-3-pyridinyl)methyl]-5-nitropyridin-2-amine?
The canonical SMILES for 3-bromo-N-[(2-methoxy-3-pyridinyl)methyl]-5-nitropyridin-2-amine is COc1ncccc1CNc1ncc([N+](=O)[O-])cc1Br.
What is the InChIKey of 3-bromo-N-[(2-methoxy-3-pyridinyl)methyl]-5-nitropyridin-2-amine?
The InChIKey is JPUFROFOPODTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4O3/c1-20-12-8(3-2-4-14-12)6-15-11-10(13)5-9(7-16-11)17(18)19/h2-5,7H,6H2,1H3,(H,15,16).
What are the key properties of 3-bromo-N-[(2-methoxy-3-pyridinyl)methyl]-5-nitropyridin-2-amine?
3-bromo-N-[(2-methoxy-3-pyridinyl)methyl]-5-nitropyridin-2-amine has a molecular weight of 339.15 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(2-methoxy-3-pyridinyl)methyl]-5-nitropyridin-2-amine is sourced from PubChem (CID 79535598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).