N-(3-imidazol-1-ylpropyl)-3-nitropyridin-4-amine

C11H13N5O2 — CID 28994217

IUPACN-(3-imidazol-1-ylpropyl)-3-nitropyridin-4-amine
SMILESO=[N+]([O-])c1cnccc1NCCCn1ccnc1
InChIInChI=1S/C11H13N5O2/c17-16(18)11-8-12-4-2-10(11)14-3-1-6-15-7-5-13-9-15/h2,4-5,7-9H,1,3,6H2,(H,12,14)
InChIKeyDQGVDYWYJGKICW-UHFFFAOYSA-N
MW247.26 g/mol
LogP1.69
Rot. Bonds6

About N-(3-imidazol-1-ylpropyl)-3-nitropyridin-4-amine

N-(3-imidazol-1-ylpropyl)-3-nitropyridin-4-amine (PubChem CID 28994217) has the molecular formula C11H13N5O2 and a molecular weight of 247.26 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-3-nitropyridin-4-amine.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-3-nitropyridin-4-amine
PubChem CID28994217
Molecular FormulaC11H13N5O2
Molecular Weight247.26 g/mol
Exact Mass247.11
IUPAC NameN-(3-imidazol-1-ylpropyl)-3-nitropyridin-4-amine
SMILESO=[N+]([O-])c1cnccc1NCCCn1ccnc1
InChIInChI=1S/C11H13N5O2/c17-16(18)11-8-12-4-2-10(11)14-3-1-6-15-7-5-13-9-15/h2,4-5,7-9H,1,3,6H2,(H,12,14)
InChIKeyDQGVDYWYJGKICW-UHFFFAOYSA-N
XLogP1.69
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
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': '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-imidazol-1-ylpropyl)-4-iodo-2-nitroaniline
CID 60979923
N-(1-imidazol-1-ylpropan-2-yl)-3-nitropyridin-4-amine
CID 54958624
N-(3-imidazol-1-ylpropyl)-2-nitropyridin-3-amine
CID 112685068
N-[3-(4-methylpiperazin-1-yl)propyl]-3-nitropyridin-4-amine
CID 134098351
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-nitropyridin-4-amine
CID 47092350
4-[(3-nitro-4-pyridinyl)amino]butan-1-ol
CID 19864513
3-nitro-N-(3-piperazin-1-ylpropyl)pyridin-4-amine
CID 43443436
5-fluoro-N-(3-imidazol-1-ylpropyl)-4-iodo-2-nitroaniline
CID 66100623
6-[(3-nitro-4-pyridinyl)amino]hexan-1-ol
CID 103918222
1-N-ethyl-3-N-(3-imidazol-1-ylpropyl)-2-nitrobenzene-1,3-diamine
CID 80757386
ethyl 4-(3-imidazol-1-ylpropylamino)-3-nitrobenzoate
CID 57498401
3-nitro-N-(2-pyrazol-1-ylethyl)pyridin-4-amine
CID 54951342

Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-3-nitropyridin-4-amine?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-3-nitropyridin-4-amine (CID 28994217) is N-(3-imidazol-1-ylpropyl)-3-nitropyridin-4-amine.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-3-nitropyridin-4-amine?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-3-nitropyridin-4-amine is O=[N+]([O-])c1cnccc1NCCCn1ccnc1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-3-nitropyridin-4-amine?
The InChIKey is DQGVDYWYJGKICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2/c17-16(18)11-8-12-4-2-10(11)14-3-1-6-15-7-5-13-9-15/h2,4-5,7-9H,1,3,6H2,(H,12,14).
What are the key properties of N-(3-imidazol-1-ylpropyl)-3-nitropyridin-4-amine?
N-(3-imidazol-1-ylpropyl)-3-nitropyridin-4-amine has a molecular weight of 247.26 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-3-nitropyridin-4-amine is sourced from PubChem (CID 28994217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).