N-(2-aminobutyl)-5-bromo-2-nitropyridine-4-carboxamide

C10H13BrN4O3 — CID 114194617

IUPACN-(2-aminobutyl)-5-bromo-2-nitropyridine-4-carboxamide
SMILESCCC(N)CNC(=O)c1cc([N+](=O)[O-])ncc1Br
InChIInChI=1S/C10H13BrN4O3/c1-2-6(12)4-14-10(16)7-3-9(15(17)18)13-5-8(7)11/h3,5-6H,2,4,12H2,1H3,(H,14,16)
InChIKeyVYKIONQUTLXFGL-UHFFFAOYSA-N
MW317.14 g/mol
LogP1.22
Rot. Bonds5

About N-(2-aminobutyl)-5-bromo-2-nitropyridine-4-carboxamide

N-(2-aminobutyl)-5-bromo-2-nitropyridine-4-carboxamide (PubChem CID 114194617) has the molecular formula C10H13BrN4O3 and a molecular weight of 317.14 g/mol. Its IUPAC name is N-(2-aminobutyl)-5-bromo-2-nitropyridine-4-carboxamide.

Molecular Properties

Compound NameN-(2-aminobutyl)-5-bromo-2-nitropyridine-4-carboxamide
PubChem CID114194617
Molecular FormulaC10H13BrN4O3
Molecular Weight317.14 g/mol
Exact Mass316.02
IUPAC NameN-(2-aminobutyl)-5-bromo-2-nitropyridine-4-carboxamide
SMILESCCC(N)CNC(=O)c1cc([N+](=O)[O-])ncc1Br
InChIInChI=1S/C10H13BrN4O3/c1-2-6(12)4-14-10(16)7-3-9(15(17)18)13-5-8(7)11/h3,5-6H,2,4,12H2,1H3,(H,14,16)
InChIKeyVYKIONQUTLXFGL-UHFFFAOYSA-N
XLogP1.22
TPSA111.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.14
LogP ≤ 51.22
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

5-bromo-N-(2-hydroxypropyl)-2-nitropyridine-4-carboxamide
CID 114194173
2-ethylbutyl 5-bromo-2-nitropyridine-4-carboxylate
CID 114208675
N-(2-aminobutyl)-5-fluoro-2-nitrobenzamide
CID 63733638
N-(2-aminobutyl)-2-fluoro-5-nitrobenzamide
CID 63731372
N-(2-aminobutyl)-4-nitro-1H-pyrrole-2-carboxamide
CID 63731145
1-N-(6-nitro-3-pyridinyl)butane-1,2-diamine
CID 63730786
N-(2-aminobutyl)-5-bromopyridine-2-carboxamide
CID 63731150
5-amino-N-(2-methoxyethyl)-2-nitropyridine-4-carboxamide
CID 114195860
5-bromo-N-morpholin-4-yl-2-nitropyridine-4-carboxamide
CID 114194317
N-(2-aminobutyl)-4-bromo-2-fluorobenzamide
CID 63732420
N-(2-aminobutyl)-4-methyl-3-nitrobenzamide
CID 55230873
N-ethyl-2-nitro-5-(propylamino)pyridine-4-carboxamide
CID 114195863

Frequently Asked Questions

What is the IUPAC name of N-(2-aminobutyl)-5-bromo-2-nitropyridine-4-carboxamide?
The IUPAC name of N-(2-aminobutyl)-5-bromo-2-nitropyridine-4-carboxamide (CID 114194617) is N-(2-aminobutyl)-5-bromo-2-nitropyridine-4-carboxamide.
What is the SMILES notation for N-(2-aminobutyl)-5-bromo-2-nitropyridine-4-carboxamide?
The canonical SMILES for N-(2-aminobutyl)-5-bromo-2-nitropyridine-4-carboxamide is CCC(N)CNC(=O)c1cc([N+](=O)[O-])ncc1Br.
What is the InChIKey of N-(2-aminobutyl)-5-bromo-2-nitropyridine-4-carboxamide?
The InChIKey is VYKIONQUTLXFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN4O3/c1-2-6(12)4-14-10(16)7-3-9(15(17)18)13-5-8(7)11/h3,5-6H,2,4,12H2,1H3,(H,14,16).
What are the key properties of N-(2-aminobutyl)-5-bromo-2-nitropyridine-4-carboxamide?
N-(2-aminobutyl)-5-bromo-2-nitropyridine-4-carboxamide has a molecular weight of 317.14 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminobutyl)-5-bromo-2-nitropyridine-4-carboxamide is sourced from PubChem (CID 114194617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).