N'-(3-bromo-5-nitro-4-pyridinyl)-N-cyclopropylethane-1,2-diamine

C10H13BrN4O2 — CID 103519567

IUPACN'-(3-bromo-5-nitro-4-pyridinyl)-N-cyclopropylethane-1,2-diamine
SMILESO=[N+]([O-])c1cncc(Br)c1NCCNC1CC1
InChIInChI=1S/C10H13BrN4O2/c11-8-5-12-6-9(15(16)17)10(8)14-4-3-13-7-1-2-7/h5-7,13H,1-4H2,(H,12,14)
InChIKeyQQMJNLMHIYMIHC-UHFFFAOYSA-N
MW301.14 g/mol
LogP1.92
Rot. Bonds6

About N'-(3-bromo-5-nitro-4-pyridinyl)-N-cyclopropylethane-1,2-diamine

N'-(3-bromo-5-nitro-4-pyridinyl)-N-cyclopropylethane-1,2-diamine (PubChem CID 103519567) has the molecular formula C10H13BrN4O2 and a molecular weight of 301.14 g/mol. Its IUPAC name is N'-(3-bromo-5-nitro-4-pyridinyl)-N-cyclopropylethane-1,2-diamine.

Molecular Properties

Compound NameN'-(3-bromo-5-nitro-4-pyridinyl)-N-cyclopropylethane-1,2-diamine
PubChem CID103519567
Molecular FormulaC10H13BrN4O2
Molecular Weight301.14 g/mol
Exact Mass300.02
IUPAC NameN'-(3-bromo-5-nitro-4-pyridinyl)-N-cyclopropylethane-1,2-diamine
SMILESO=[N+]([O-])c1cncc(Br)c1NCCNC1CC1
InChIInChI=1S/C10H13BrN4O2/c11-8-5-12-6-9(15(16)17)10(8)14-4-3-13-7-1-2-7/h5-7,13H,1-4H2,(H,12,14)
InChIKeyQQMJNLMHIYMIHC-UHFFFAOYSA-N
XLogP1.92
TPSA80.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 51.92
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

N-(3-bromo-5-nitro-4-pyridinyl)-N'-propan-2-ylethane-1,2-diamine
CID 103519566
3-bromo-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-nitropyridin-4-amine
CID 103877894
3-bromo-5-nitro-N-[2-(oxolan-3-yl)ethyl]pyridin-4-amine
CID 113413511
N-[2-(4-aminocyclohexyl)oxyethyl]-3-bromo-5-nitropyridin-4-amine
CID 103519602
4-[[(3-bromo-5-nitro-4-pyridinyl)amino]methyl]cyclohexan-1-ol
CID 106130057
3-bromo-5-nitro-N-octylpyridin-4-amine
CID 103519442
N-cyclopropyl-N'-(3-nitro-4-pyridinyl)ethane-1,2-diamine
CID 62663408
3-bromo-N-[(4-methylcyclohexyl)methyl]-5-nitropyridin-4-amine
CID 103519370
3-bromo-N-(3-morpholin-4-ylpropyl)-5-nitropyridin-4-amine
CID 84592604
3-bromo-N-(3-methylsulfanylpropyl)-5-nitropyridin-4-amine
CID 103878057
3-bromo-5-nitro-N-(2-propan-2-yloxyethyl)pyridin-4-amine
CID 113428729
3-[(3-bromo-5-nitro-4-pyridinyl)amino]-1-morpholin-4-ylpropan-1-one
CID 103877898

Frequently Asked Questions

What is the IUPAC name of N'-(3-bromo-5-nitro-4-pyridinyl)-N-cyclopropylethane-1,2-diamine?
The IUPAC name of N'-(3-bromo-5-nitro-4-pyridinyl)-N-cyclopropylethane-1,2-diamine (CID 103519567) is N'-(3-bromo-5-nitro-4-pyridinyl)-N-cyclopropylethane-1,2-diamine.
What is the SMILES notation for N'-(3-bromo-5-nitro-4-pyridinyl)-N-cyclopropylethane-1,2-diamine?
The canonical SMILES for N'-(3-bromo-5-nitro-4-pyridinyl)-N-cyclopropylethane-1,2-diamine is O=[N+]([O-])c1cncc(Br)c1NCCNC1CC1.
What is the InChIKey of N'-(3-bromo-5-nitro-4-pyridinyl)-N-cyclopropylethane-1,2-diamine?
The InChIKey is QQMJNLMHIYMIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN4O2/c11-8-5-12-6-9(15(16)17)10(8)14-4-3-13-7-1-2-7/h5-7,13H,1-4H2,(H,12,14).
What are the key properties of N'-(3-bromo-5-nitro-4-pyridinyl)-N-cyclopropylethane-1,2-diamine?
N'-(3-bromo-5-nitro-4-pyridinyl)-N-cyclopropylethane-1,2-diamine has a molecular weight of 301.14 g/mol, XLogP of 1.92, 6 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-4-pyridinyl)-N-cyclopropylethane-1,2-diamine is sourced from PubChem (CID 103519567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).