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

C11H17BrN4O2 — CID 80704072

IUPAC2-N-(5-bromo-3-nitro-2-pyridinyl)hexane-1,2-diamine
SMILESCCCCC(CN)Nc1ncc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H17BrN4O2/c1-2-3-4-9(6-13)15-11-10(16(17)18)5-8(12)7-14-11/h5,7,9H,2-4,6,13H2,1H3,(H,14,15)
InChIKeyLIYPHSFAMVOYCK-UHFFFAOYSA-N
MW317.19 g/mol
LogP2.68
Rot. Bonds7

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

2-N-(5-bromo-3-nitro-2-pyridinyl)hexane-1,2-diamine (PubChem CID 80704072) has the molecular formula C11H17BrN4O2 and a molecular weight of 317.19 g/mol. Its IUPAC name is 2-N-(5-bromo-3-nitro-2-pyridinyl)hexane-1,2-diamine.

Molecular Properties

Compound Name2-N-(5-bromo-3-nitro-2-pyridinyl)hexane-1,2-diamine
PubChem CID80704072
Molecular FormulaC11H17BrN4O2
Molecular Weight317.19 g/mol
Exact Mass316.05
IUPAC Name2-N-(5-bromo-3-nitro-2-pyridinyl)hexane-1,2-diamine
SMILESCCCCC(CN)Nc1ncc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H17BrN4O2/c1-2-3-4-9(6-13)15-11-10(16(17)18)5-8(12)7-14-11/h5,7,9H,2-4,6,13H2,1H3,(H,14,15)
InChIKeyLIYPHSFAMVOYCK-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

2-N-(3-bromo-5-nitro-2-pyridinyl)hexane-1,2-diamine
CID 80704594
5-bromo-N-(6-methylheptan-2-yl)-3-nitropyridin-2-amine
CID 63463823
2-(1-aminohexan-2-ylamino)-5-nitropyridine-3-carboxamide
CID 80700351
3-[(5-bromo-3-nitro-2-pyridinyl)amino]butan-1-ol
CID 80708503
2-[(5-bromo-3-nitro-2-pyridinyl)amino]-N-propylpropanamide
CID 61480118
2-[(5-bromo-3-nitro-2-pyridinyl)amino]propanamide
CID 61229226
N-[1-(4-aminophenyl)ethyl]-5-bromo-3-nitropyridin-2-amine
CID 116650532
5-bromo-3-nitro-N-[(1S)-1-phenylethyl]pyridin-2-amine
CID 94190114
5-bromo-N-[1-(5-methylfuran-2-yl)ethyl]-3-nitropyridin-2-amine
CID 61227487
2-[(1S)-1-aminopentyl]-4-bromo-6-nitrophenol
CID 171234390
1-(5-bromo-3-nitro-2-pyridinyl)pentan-2-amine
CID 63196889
2-N-(2-methyl-6-nitro-1,3-benzothiazol-5-yl)hexane-1,2-diamine
CID 80698347

Frequently Asked Questions

What is the IUPAC name of 2-N-(5-bromo-3-nitro-2-pyridinyl)hexane-1,2-diamine?
The IUPAC name of 2-N-(5-bromo-3-nitro-2-pyridinyl)hexane-1,2-diamine (CID 80704072) is 2-N-(5-bromo-3-nitro-2-pyridinyl)hexane-1,2-diamine.
What is the SMILES notation for 2-N-(5-bromo-3-nitro-2-pyridinyl)hexane-1,2-diamine?
The canonical SMILES for 2-N-(5-bromo-3-nitro-2-pyridinyl)hexane-1,2-diamine is CCCCC(CN)Nc1ncc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 2-N-(5-bromo-3-nitro-2-pyridinyl)hexane-1,2-diamine?
The InChIKey is LIYPHSFAMVOYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN4O2/c1-2-3-4-9(6-13)15-11-10(16(17)18)5-8(12)7-14-11/h5,7,9H,2-4,6,13H2,1H3,(H,14,15).
What are the key properties of 2-N-(5-bromo-3-nitro-2-pyridinyl)hexane-1,2-diamine?
2-N-(5-bromo-3-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-(5-bromo-3-nitro-2-pyridinyl)hexane-1,2-diamine is sourced from PubChem (CID 80704072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).