N-(1-imidazol-1-ylpropan-2-yl)-3-nitropyridin-4-amine

C11H13N5O2 — CID 54958624

IUPACN-(1-imidazol-1-ylpropan-2-yl)-3-nitropyridin-4-amine
SMILESCC(Cn1ccnc1)Nc1ccncc1[N+](=O)[O-]
InChIInChI=1S/C11H13N5O2/c1-9(7-15-5-4-13-8-15)14-10-2-3-12-6-11(10)16(17)18/h2-6,8-9H,7H2,1H3,(H,12,14)
InChIKeyQDBDBYJVKLYOKT-UHFFFAOYSA-N
MW247.26 g/mol
LogP1.69
Rot. Bonds5

About N-(1-imidazol-1-ylpropan-2-yl)-3-nitropyridin-4-amine

N-(1-imidazol-1-ylpropan-2-yl)-3-nitropyridin-4-amine (PubChem CID 54958624) has the molecular formula C11H13N5O2 and a molecular weight of 247.26 g/mol. Its IUPAC name is N-(1-imidazol-1-ylpropan-2-yl)-3-nitropyridin-4-amine.

Molecular Properties

Compound NameN-(1-imidazol-1-ylpropan-2-yl)-3-nitropyridin-4-amine
PubChem CID54958624
Molecular FormulaC11H13N5O2
Molecular Weight247.26 g/mol
Exact Mass247.11
IUPAC NameN-(1-imidazol-1-ylpropan-2-yl)-3-nitropyridin-4-amine
SMILESCC(Cn1ccnc1)Nc1ccncc1[N+](=O)[O-]
InChIInChI=1S/C11H13N5O2/c1-9(7-15-5-4-13-8-15)14-10-2-3-12-6-11(10)16(17)18/h2-6,8-9H,7H2,1H3,(H,12,14)
InChIKeyQDBDBYJVKLYOKT-UHFFFAOYSA-N
XLogP1.69
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-nitro-N-pentan-2-ylpyridin-4-amine
CID 43114081
N-(3-imidazol-1-ylpropyl)-3-nitropyridin-4-amine
CID 28994217
N-(1-imidazol-1-ylpropan-2-yl)-2-methyl-4-nitroaniline
CID 61482429
5-fluoro-N-(1-imidazol-1-ylpropan-2-yl)-4-iodo-2-nitroaniline
CID 66100831
3-hydrazinyl-N-(1-imidazol-1-ylpropan-2-yl)-2-nitroaniline
CID 80896955
N-(3-imidazol-1-yl-2-methylpropyl)-8-nitroisoquinolin-5-amine
CID 154747629
N-[1-(4-fluorophenyl)propan-2-yl]-3-nitropyridin-4-amine
CID 62994861
N-(3-ethylpentan-2-yl)-3-nitropyridin-4-amine
CID 63838871
N,N-dimethyl-2-[(3-nitro-4-pyridinyl)amino]propanamide
CID 54950233
4-methyl-3-[(3-nitro-4-pyridinyl)amino]pentan-1-ol
CID 103703895
2-[(3-nitro-4-pyridinyl)amino]butan-1-ol
CID 43500161
3-amino-N-(1-imidazol-1-ylpropan-2-yl)-4-nitrobenzamide
CID 62682502

Frequently Asked Questions

What is the IUPAC name of N-(1-imidazol-1-ylpropan-2-yl)-3-nitropyridin-4-amine?
The IUPAC name of N-(1-imidazol-1-ylpropan-2-yl)-3-nitropyridin-4-amine (CID 54958624) is N-(1-imidazol-1-ylpropan-2-yl)-3-nitropyridin-4-amine.
What is the SMILES notation for N-(1-imidazol-1-ylpropan-2-yl)-3-nitropyridin-4-amine?
The canonical SMILES for N-(1-imidazol-1-ylpropan-2-yl)-3-nitropyridin-4-amine is CC(Cn1ccnc1)Nc1ccncc1[N+](=O)[O-].
What is the InChIKey of N-(1-imidazol-1-ylpropan-2-yl)-3-nitropyridin-4-amine?
The InChIKey is QDBDBYJVKLYOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2/c1-9(7-15-5-4-13-8-15)14-10-2-3-12-6-11(10)16(17)18/h2-6,8-9H,7H2,1H3,(H,12,14).
What are the key properties of N-(1-imidazol-1-ylpropan-2-yl)-3-nitropyridin-4-amine?
N-(1-imidazol-1-ylpropan-2-yl)-3-nitropyridin-4-amine has a molecular weight of 247.26 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-imidazol-1-ylpropan-2-yl)-3-nitropyridin-4-amine is sourced from PubChem (CID 54958624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).