5-bromo-3-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyridin-2-amine

C12H15BrN4O2 — CID 107488721

IUPAC5-bromo-3-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyridin-2-amine
SMILESO=[N+]([O-])c1cc(Br)cnc1NCCC1=CCNCC1
InChIInChI=1S/C12H15BrN4O2/c13-10-7-11(17(18)19)12(16-8-10)15-6-3-9-1-4-14-5-2-9/h1,7-8,14H,2-6H2,(H,15,16)
InChIKeyQWBWYOLKEWQKTH-UHFFFAOYSA-N
MW327.18 g/mol
LogP2.47
Rot. Bonds5

About 5-bromo-3-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyridin-2-amine

5-bromo-3-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyridin-2-amine (PubChem CID 107488721) has the molecular formula C12H15BrN4O2 and a molecular weight of 327.18 g/mol. Its IUPAC name is 5-bromo-3-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyridin-2-amine.

Molecular Properties

Compound Name5-bromo-3-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyridin-2-amine
PubChem CID107488721
Molecular FormulaC12H15BrN4O2
Molecular Weight327.18 g/mol
Exact Mass326.04
IUPAC Name5-bromo-3-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyridin-2-amine
SMILESO=[N+]([O-])c1cc(Br)cnc1NCCC1=CCNCC1
InChIInChI=1S/C12H15BrN4O2/c13-10-7-11(17(18)19)12(16-8-10)15-6-3-9-1-4-14-5-2-9/h1,7-8,14H,2-6H2,(H,15,16)
InChIKeyQWBWYOLKEWQKTH-UHFFFAOYSA-N
XLogP2.47
TPSA80.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,5-dibromo-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyridin-2-amine
CID 107488677
3-[(5-bromo-3-nitro-2-pyridinyl)amino]propanoic acid
CID 61229415
4-[(5-bromo-3-nitro-2-pyridinyl)amino]-2,2-dimethylbutanoic acid
CID 114285521
5-bromo-N-(2-cyclopentylethyl)-3-nitropyridin-2-amine
CID 61227864
3-nitro-2-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethylamino]pyridine-4-carbonitrile
CID 107488895
5-bromo-N-(2-methylsulfinylethyl)-3-nitropyridin-2-amine
CID 75381292
5-bromo-N-[2-[(R)-methylsulfinyl]ethyl]-3-nitropyridin-2-amine
CID 97227168
4-iodo-2-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]aniline
CID 107489470
5-bromo-3-nitro-N-(pyrrolidin-2-ylmethyl)pyridin-2-amine
CID 62542196
6-methoxy-5-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyrimidin-4-amine
CID 107489618
5-bromo-N-[3-(1-methylpyrazol-4-yl)propyl]-3-nitropyridin-2-amine
CID 71969227
5-bromo-3-nitro-N-(2,2,2-trifluoroethyl)pyridin-2-amine
CID 61229223

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyridin-2-amine?
The IUPAC name of 5-bromo-3-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyridin-2-amine (CID 107488721) is 5-bromo-3-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyridin-2-amine.
What is the SMILES notation for 5-bromo-3-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyridin-2-amine?
The canonical SMILES for 5-bromo-3-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyridin-2-amine is O=[N+]([O-])c1cc(Br)cnc1NCCC1=CCNCC1.
What is the InChIKey of 5-bromo-3-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyridin-2-amine?
The InChIKey is QWBWYOLKEWQKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4O2/c13-10-7-11(17(18)19)12(16-8-10)15-6-3-9-1-4-14-5-2-9/h1,7-8,14H,2-6H2,(H,15,16).
What are the key properties of 5-bromo-3-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyridin-2-amine?
5-bromo-3-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyridin-2-amine has a molecular weight of 327.18 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyridin-2-amine is sourced from PubChem (CID 107488721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).