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

C11H15BrN4O2 — CID 79534716

IUPACN'-(3-bromo-5-nitro-2-pyridinyl)-N-cyclopropylpropane-1,3-diamine
SMILESO=[N+]([O-])c1cnc(NCCCNC2CC2)c(Br)c1
InChIInChI=1S/C11H15BrN4O2/c12-10-6-9(16(17)18)7-15-11(10)14-5-1-4-13-8-2-3-8/h6-8,13H,1-5H2,(H,14,15)
InChIKeyQKVPBYHZNKLRAY-UHFFFAOYSA-N
MW315.17 g/mol
LogP2.31
Rot. Bonds7

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

N'-(3-bromo-5-nitro-2-pyridinyl)-N-cyclopropylpropane-1,3-diamine (PubChem CID 79534716) has the molecular formula C11H15BrN4O2 and a molecular weight of 315.17 g/mol. Its IUPAC name is N'-(3-bromo-5-nitro-2-pyridinyl)-N-cyclopropylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-(3-bromo-5-nitro-2-pyridinyl)-N-cyclopropylpropane-1,3-diamine
PubChem CID79534716
Molecular FormulaC11H15BrN4O2
Molecular Weight315.17 g/mol
Exact Mass314.04
IUPAC NameN'-(3-bromo-5-nitro-2-pyridinyl)-N-cyclopropylpropane-1,3-diamine
SMILESO=[N+]([O-])c1cnc(NCCCNC2CC2)c(Br)c1
InChIInChI=1S/C11H15BrN4O2/c12-10-6-9(16(17)18)7-15-11(10)14-5-1-4-13-8-2-3-8/h6-8,13H,1-5H2,(H,14,15)
InChIKeyQKVPBYHZNKLRAY-UHFFFAOYSA-N
XLogP2.31
TPSA80.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-bromo-N-(4-methylpentyl)-5-nitropyridin-2-amine
CID 79534609
N'-(3-bromo-5-methyl-2-pyridinyl)-N-cyclopropylpropane-1,3-diamine
CID 105367269
N'-(3-bromo-4-methyl-5-nitro-2-pyridinyl)-N-cyclopropylpropane-1,3-diamine
CID 104508181
3-bromo-N-[2-(cyclopropylmethoxy)ethyl]-5-nitropyridin-2-amine
CID 113250347
7-[(3-bromo-5-nitro-2-pyridinyl)amino]heptanoic acid
CID 79535669
N-cyclopropyl-N'-(5-methyl-3-nitro-2-pyridinyl)propane-1,3-diamine
CID 66278299
3-bromo-N-(3-morpholin-4-ylpropyl)-5-nitropyridin-2-amine
CID 79534604
3-bromo-5-nitro-N-(3-piperazin-1-ylpropyl)pyridin-2-amine
CID 79534895
3-bromo-N-cyclohexyl-5-nitropyridin-2-amine
CID 79535138
N-cycloheptyl-N'-(3-methyl-5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 115306690
N-[2-(azepan-1-yl)ethyl]-3-bromo-5-nitropyridin-2-amine
CID 79534244
3-bromo-N-(2,6-dimethylpiperidin-1-yl)-5-nitropyridin-2-amine
CID 83026346

Frequently Asked Questions

What is the IUPAC name of N'-(3-bromo-5-nitro-2-pyridinyl)-N-cyclopropylpropane-1,3-diamine?
The IUPAC name of N'-(3-bromo-5-nitro-2-pyridinyl)-N-cyclopropylpropane-1,3-diamine (CID 79534716) is N'-(3-bromo-5-nitro-2-pyridinyl)-N-cyclopropylpropane-1,3-diamine.
What is the SMILES notation for N'-(3-bromo-5-nitro-2-pyridinyl)-N-cyclopropylpropane-1,3-diamine?
The canonical SMILES for N'-(3-bromo-5-nitro-2-pyridinyl)-N-cyclopropylpropane-1,3-diamine is O=[N+]([O-])c1cnc(NCCCNC2CC2)c(Br)c1.
What is the InChIKey of N'-(3-bromo-5-nitro-2-pyridinyl)-N-cyclopropylpropane-1,3-diamine?
The InChIKey is QKVPBYHZNKLRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN4O2/c12-10-6-9(16(17)18)7-15-11(10)14-5-1-4-13-8-2-3-8/h6-8,13H,1-5H2,(H,14,15).
What are the key properties of N'-(3-bromo-5-nitro-2-pyridinyl)-N-cyclopropylpropane-1,3-diamine?
N'-(3-bromo-5-nitro-2-pyridinyl)-N-cyclopropylpropane-1,3-diamine has a molecular weight of 315.17 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-bromo-5-nitro-2-pyridinyl)-N-cyclopropylpropane-1,3-diamine is sourced from PubChem (CID 79534716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).