2-N-(3-bromo-5-nitro-2-pyridinyl)hexane-1,2-diamine

C11H17BrN4O2 — CID 80704594

IUPAC2-N-(3-bromo-5-nitro-2-pyridinyl)hexane-1,2-diamine
SMILESCCCCC(CN)Nc1ncc([N+](=O)[O-])cc1Br
InChIInChI=1S/C11H17BrN4O2/c1-2-3-4-8(6-13)15-11-10(12)5-9(7-14-11)16(17)18/h5,7-8H,2-4,6,13H2,1H3,(H,14,15)
InChIKeyJWPPTVUZXHDOIJ-UHFFFAOYSA-N
MW317.19 g/mol
LogP2.68
Rot. Bonds7

About 2-N-(3-bromo-5-nitro-2-pyridinyl)hexane-1,2-diamine

2-N-(3-bromo-5-nitro-2-pyridinyl)hexane-1,2-diamine (PubChem CID 80704594) has the molecular formula C11H17BrN4O2 and a molecular weight of 317.19 g/mol. Its IUPAC name is 2-N-(3-bromo-5-nitro-2-pyridinyl)hexane-1,2-diamine.

Molecular Properties

Compound Name2-N-(3-bromo-5-nitro-2-pyridinyl)hexane-1,2-diamine
PubChem CID80704594
Molecular FormulaC11H17BrN4O2
Molecular Weight317.19 g/mol
Exact Mass316.05
IUPAC Name2-N-(3-bromo-5-nitro-2-pyridinyl)hexane-1,2-diamine
SMILESCCCCC(CN)Nc1ncc([N+](=O)[O-])cc1Br
InChIInChI=1S/C11H17BrN4O2/c1-2-3-4-8(6-13)15-11-10(12)5-9(7-14-11)16(17)18/h5,7-8H,2-4,6,13H2,1H3,(H,14,15)
InChIKeyJWPPTVUZXHDOIJ-UHFFFAOYSA-N
XLogP2.68
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.19
LogP ≤ 52.68
H-Bond Donors ≤ 52
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-N-hexan-2-yl-5-nitropyridin-2-amine
CID 79534618
2-(1-aminohexan-2-ylamino)-5-nitropyridine-3-carboxamide
CID 80700351
2-N-(5-bromo-3-nitro-2-pyridinyl)hexane-1,2-diamine
CID 80704072
(2S)-2-[(3-bromo-5-nitro-2-pyridinyl)amino]hexanoic acid
CID 122062843
2-[(3-bromo-5-nitro-2-pyridinyl)amino]butan-1-ol
CID 79535054
3-bromo-5-nitro-N-propan-2-ylpyridin-2-amine
CID 79535230
3-bromo-N-hex-5-yn-3-yl-5-nitropyridin-2-amine
CID 115677572
3-bromo-N-(6-methylheptan-2-yl)-5-nitropyridin-2-amine
CID 79534701
3-[(3-bromo-5-nitro-2-pyridinyl)amino]butan-1-ol
CID 79711129
2-(1-aminohexan-2-ylamino)-5-nitrobenzonitrile
CID 80704522
4-N-(3-bromo-5-nitro-2-pyridinyl)-1-N,1-N-diethylpentane-1,4-diamine
CID 79530972
3-bromo-N-(4-methylpentyl)-5-nitropyridin-2-amine
CID 79534609

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-bromo-5-nitro-2-pyridinyl)hexane-1,2-diamine?
The IUPAC name of 2-N-(3-bromo-5-nitro-2-pyridinyl)hexane-1,2-diamine (CID 80704594) is 2-N-(3-bromo-5-nitro-2-pyridinyl)hexane-1,2-diamine.
What is the SMILES notation for 2-N-(3-bromo-5-nitro-2-pyridinyl)hexane-1,2-diamine?
The canonical SMILES for 2-N-(3-bromo-5-nitro-2-pyridinyl)hexane-1,2-diamine is CCCCC(CN)Nc1ncc([N+](=O)[O-])cc1Br.
What is the InChIKey of 2-N-(3-bromo-5-nitro-2-pyridinyl)hexane-1,2-diamine?
The InChIKey is JWPPTVUZXHDOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN4O2/c1-2-3-4-8(6-13)15-11-10(12)5-9(7-14-11)16(17)18/h5,7-8H,2-4,6,13H2,1H3,(H,14,15).
What are the key properties of 2-N-(3-bromo-5-nitro-2-pyridinyl)hexane-1,2-diamine?
2-N-(3-bromo-5-nitro-2-pyridinyl)hexane-1,2-diamine has a molecular weight of 317.19 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-bromo-5-nitro-2-pyridinyl)hexane-1,2-diamine is sourced from PubChem (CID 80704594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).