3-bromo-5-nitro-N-(1-pyrrolidin-1-ylpropan-2-yl)pyridin-2-amine

C12H17BrN4O2 — CID 79534792

IUPAC3-bromo-5-nitro-N-(1-pyrrolidin-1-ylpropan-2-yl)pyridin-2-amine
SMILESCC(CN1CCCC1)Nc1ncc([N+](=O)[O-])cc1Br
InChIInChI=1S/C12H17BrN4O2/c1-9(8-16-4-2-3-5-16)15-12-11(13)6-10(7-14-12)17(18)19/h6-7,9H,2-5,8H2,1H3,(H,14,15)
InChIKeyKRWRVCXZUIUBFW-UHFFFAOYSA-N
MW329.20 g/mol
LogP2.65
Rot. Bonds5

About 3-bromo-5-nitro-N-(1-pyrrolidin-1-ylpropan-2-yl)pyridin-2-amine

3-bromo-5-nitro-N-(1-pyrrolidin-1-ylpropan-2-yl)pyridin-2-amine (PubChem CID 79534792) has the molecular formula C12H17BrN4O2 and a molecular weight of 329.20 g/mol. Its IUPAC name is 3-bromo-5-nitro-N-(1-pyrrolidin-1-ylpropan-2-yl)pyridin-2-amine.

Molecular Properties

Compound Name3-bromo-5-nitro-N-(1-pyrrolidin-1-ylpropan-2-yl)pyridin-2-amine
PubChem CID79534792
Molecular FormulaC12H17BrN4O2
Molecular Weight329.20 g/mol
Exact Mass328.05
IUPAC Name3-bromo-5-nitro-N-(1-pyrrolidin-1-ylpropan-2-yl)pyridin-2-amine
SMILESCC(CN1CCCC1)Nc1ncc([N+](=O)[O-])cc1Br
InChIInChI=1S/C12H17BrN4O2/c1-9(8-16-4-2-3-5-16)15-12-11(13)6-10(7-14-12)17(18)19/h6-7,9H,2-5,8H2,1H3,(H,14,15)
InChIKeyKRWRVCXZUIUBFW-UHFFFAOYSA-N
XLogP2.65
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.20
LogP ≤ 52.65
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

3-bromo-5-nitro-N-propan-2-ylpyridin-2-amine
CID 79535230
3-[(3-bromo-5-nitro-2-pyridinyl)amino]butan-1-ol
CID 79711129
3-bromo-N-hexan-2-yl-5-nitropyridin-2-amine
CID 79534618
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
N-[2-(azepan-1-yl)ethyl]-3-bromo-5-nitropyridin-2-amine
CID 79534244
ethyl 3-[(3-bromo-5-nitro-2-pyridinyl)amino]butanoate
CID 133363362
3-bromo-N-hex-5-yn-3-yl-5-nitropyridin-2-amine
CID 115677572
6-chloro-4-nitro-N-(1-pyrrolidin-1-ylpropan-2-yl)pyridin-2-amine
CID 103888459
4-N-(3-bromo-5-nitro-2-pyridinyl)-1-N,1-N-diethylpentane-1,4-diamine
CID 79530972
3-bromo-5-nitro-N-(1-thiophen-3-ylpropan-2-yl)pyridin-2-amine
CID 79534973
2-[(3-bromo-5-nitro-2-pyridinyl)amino]butan-1-ol
CID 79535054

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-nitro-N-(1-pyrrolidin-1-ylpropan-2-yl)pyridin-2-amine?
The IUPAC name of 3-bromo-5-nitro-N-(1-pyrrolidin-1-ylpropan-2-yl)pyridin-2-amine (CID 79534792) is 3-bromo-5-nitro-N-(1-pyrrolidin-1-ylpropan-2-yl)pyridin-2-amine.
What is the SMILES notation for 3-bromo-5-nitro-N-(1-pyrrolidin-1-ylpropan-2-yl)pyridin-2-amine?
The canonical SMILES for 3-bromo-5-nitro-N-(1-pyrrolidin-1-ylpropan-2-yl)pyridin-2-amine is CC(CN1CCCC1)Nc1ncc([N+](=O)[O-])cc1Br.
What is the InChIKey of 3-bromo-5-nitro-N-(1-pyrrolidin-1-ylpropan-2-yl)pyridin-2-amine?
The InChIKey is KRWRVCXZUIUBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4O2/c1-9(8-16-4-2-3-5-16)15-12-11(13)6-10(7-14-12)17(18)19/h6-7,9H,2-5,8H2,1H3,(H,14,15).
What are the key properties of 3-bromo-5-nitro-N-(1-pyrrolidin-1-ylpropan-2-yl)pyridin-2-amine?
3-bromo-5-nitro-N-(1-pyrrolidin-1-ylpropan-2-yl)pyridin-2-amine has a molecular weight of 329.20 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-nitro-N-(1-pyrrolidin-1-ylpropan-2-yl)pyridin-2-amine is sourced from PubChem (CID 79534792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).