N-(3-imidazol-1-ylpropyl)-2-nitropyridin-3-amine

C11H13N5O2 — CID 112685068

IUPACN-(3-imidazol-1-ylpropyl)-2-nitropyridin-3-amine
SMILESO=[N+]([O-])c1ncccc1NCCCn1ccnc1
InChIInChI=1S/C11H13N5O2/c17-16(18)11-10(3-1-4-14-11)13-5-2-7-15-8-6-12-9-15/h1,3-4,6,8-9,13H,2,5,7H2
InChIKeyWKMKZNSJNLHULB-UHFFFAOYSA-N
MW247.26 g/mol
LogP1.69
Rot. Bonds6

About N-(3-imidazol-1-ylpropyl)-2-nitropyridin-3-amine

N-(3-imidazol-1-ylpropyl)-2-nitropyridin-3-amine (PubChem CID 112685068) has the molecular formula C11H13N5O2 and a molecular weight of 247.26 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-2-nitropyridin-3-amine.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-2-nitropyridin-3-amine
PubChem CID112685068
Molecular FormulaC11H13N5O2
Molecular Weight247.26 g/mol
Exact Mass247.11
IUPAC NameN-(3-imidazol-1-ylpropyl)-2-nitropyridin-3-amine
SMILESO=[N+]([O-])c1ncccc1NCCCn1ccnc1
InChIInChI=1S/C11H13N5O2/c17-16(18)11-10(3-1-4-14-11)13-5-2-7-15-8-6-12-9-15/h1,3-4,6,8-9,13H,2,5,7H2
InChIKeyWKMKZNSJNLHULB-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

1-N-ethyl-3-N-(3-imidazol-1-ylpropyl)-2-nitrobenzene-1,3-diamine
CID 80757386
N-(3-imidazol-1-ylpropyl)-3-nitropyridin-4-amine
CID 28994217
2-nitro-N-pent-4-ynylpyridin-3-amine
CID 103704442
N-(3-imidazol-1-ylpropyl)-4-iodo-2-nitroaniline
CID 60979923
N-(3-imidazol-1-ylpropyl)-4-nitro-1,3-benzothiazol-5-amine
CID 43451433
6-chloro-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidin-4-amine
CID 23477420
8-N-(3-imidazol-1-ylpropyl)quinoline-5,8-diamine
CID 43450147
3-N-(2-imidazol-1-ylethyl)-2-nitrobenzene-1,3-diamine
CID 80804235
N'-methyl-N-(2-nitro-3-pyridinyl)-N'-phenylpropane-1,3-diamine
CID 115585416
2-nitro-N-[(E)-pent-3-enyl]pyridin-3-amine
CID 115628495
5-fluoro-N-(3-imidazol-1-ylpropyl)-4-iodo-2-nitroaniline
CID 66100623
N-(3-imidazol-1-ylpropyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 22538395

Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-2-nitropyridin-3-amine?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-2-nitropyridin-3-amine (CID 112685068) is N-(3-imidazol-1-ylpropyl)-2-nitropyridin-3-amine.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-2-nitropyridin-3-amine?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-2-nitropyridin-3-amine is O=[N+]([O-])c1ncccc1NCCCn1ccnc1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-2-nitropyridin-3-amine?
The InChIKey is WKMKZNSJNLHULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2/c17-16(18)11-10(3-1-4-14-11)13-5-2-7-15-8-6-12-9-15/h1,3-4,6,8-9,13H,2,5,7H2.
What are the key properties of N-(3-imidazol-1-ylpropyl)-2-nitropyridin-3-amine?
N-(3-imidazol-1-ylpropyl)-2-nitropyridin-3-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)-2-nitropyridin-3-amine is sourced from PubChem (CID 112685068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).