3-bromo-N-hex-5-yn-3-yl-5-nitropyridin-2-amine

C11H12BrN3O2 — CID 115677572

IUPAC3-bromo-N-hex-5-yn-3-yl-5-nitropyridin-2-amine
SMILESC#CCC(CC)Nc1ncc([N+](=O)[O-])cc1Br
InChIInChI=1S/C11H12BrN3O2/c1-3-5-8(4-2)14-11-10(12)6-9(7-13-11)15(16)17/h1,6-8H,4-5H2,2H3,(H,13,14)
InChIKeyICXUBNNNIHCLLJ-UHFFFAOYSA-N
MW298.14 g/mol
LogP2.97
Rot. Bonds5

About 3-bromo-N-hex-5-yn-3-yl-5-nitropyridin-2-amine

3-bromo-N-hex-5-yn-3-yl-5-nitropyridin-2-amine (PubChem CID 115677572) has the molecular formula C11H12BrN3O2 and a molecular weight of 298.14 g/mol. Its IUPAC name is 3-bromo-N-hex-5-yn-3-yl-5-nitropyridin-2-amine.

Molecular Properties

Compound Name3-bromo-N-hex-5-yn-3-yl-5-nitropyridin-2-amine
PubChem CID115677572
Molecular FormulaC11H12BrN3O2
Molecular Weight298.14 g/mol
Exact Mass297.01
IUPAC Name3-bromo-N-hex-5-yn-3-yl-5-nitropyridin-2-amine
SMILESC#CCC(CC)Nc1ncc([N+](=O)[O-])cc1Br
InChIInChI=1S/C11H12BrN3O2/c1-3-5-8(4-2)14-11-10(12)6-9(7-13-11)15(16)17/h1,6-8H,4-5H2,2H3,(H,13,14)
InChIKeyICXUBNNNIHCLLJ-UHFFFAOYSA-N
XLogP2.97
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(hex-5-yn-3-ylamino)-5-nitropyridine-3-carbonitrile
CID 115657892
2-[(3-bromo-5-nitro-2-pyridinyl)amino]butan-1-ol
CID 79535054
3-bromo-N-hex-5-yn-3-yl-4-methyl-5-nitropyridin-2-amine
CID 104576433
3-bromo-5-nitro-N-propan-2-ylpyridin-2-amine
CID 79535230
5-nitro-2-(pentan-3-ylamino)pyridine-3-carbonitrile
CID 60678708
3-bromo-N-hexan-2-yl-5-nitropyridin-2-amine
CID 79534618
2-N-(3-bromo-5-nitro-2-pyridinyl)hexane-1,2-diamine
CID 80704594
3-bromo-5-nitro-N-(1-phenylpropyl)pyridin-2-amine
CID 79534888
3-[(3-bromo-5-nitro-2-pyridinyl)amino]butan-1-ol
CID 79711129
4-N-(3-bromo-5-nitro-2-pyridinyl)-1-N,1-N-diethylpentane-1,4-diamine
CID 79530972
3-bromo-N-(1-methylsulfonylpropan-2-yl)-5-nitropyridin-2-amine
CID 79534255
3-bromo-N-(6-methylheptan-2-yl)-5-nitropyridin-2-amine
CID 79534701

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-hex-5-yn-3-yl-5-nitropyridin-2-amine?
The IUPAC name of 3-bromo-N-hex-5-yn-3-yl-5-nitropyridin-2-amine (CID 115677572) is 3-bromo-N-hex-5-yn-3-yl-5-nitropyridin-2-amine.
What is the SMILES notation for 3-bromo-N-hex-5-yn-3-yl-5-nitropyridin-2-amine?
The canonical SMILES for 3-bromo-N-hex-5-yn-3-yl-5-nitropyridin-2-amine is C#CCC(CC)Nc1ncc([N+](=O)[O-])cc1Br.
What is the InChIKey of 3-bromo-N-hex-5-yn-3-yl-5-nitropyridin-2-amine?
The InChIKey is ICXUBNNNIHCLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O2/c1-3-5-8(4-2)14-11-10(12)6-9(7-13-11)15(16)17/h1,6-8H,4-5H2,2H3,(H,13,14).
What are the key properties of 3-bromo-N-hex-5-yn-3-yl-5-nitropyridin-2-amine?
3-bromo-N-hex-5-yn-3-yl-5-nitropyridin-2-amine has a molecular weight of 298.14 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-hex-5-yn-3-yl-5-nitropyridin-2-amine is sourced from PubChem (CID 115677572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).