N-[3-(1H-imidazol-5-yl)propyl]-5-nitropyridin-2-amine

C11H13N5O2 — CID 10037607

IUPACN-[3-(1H-imidazol-5-yl)propyl]-5-nitropyridin-2-amine
SMILESO=[N+]([O-])c1ccc(NCCCc2cnc[nH]2)nc1
InChIInChI=1S/C11H13N5O2/c17-16(18)10-3-4-11(14-7-10)13-5-1-2-9-6-12-8-15-9/h3-4,6-8H,1-2,5H2,(H,12,15)(H,13,14)
InChIKeyRUWLKRMCVYYUQQ-UHFFFAOYSA-N
MW247.26 g/mol
LogP1.76
Rot. Bonds6

About N-[3-(1H-imidazol-5-yl)propyl]-5-nitropyridin-2-amine

N-[3-(1H-imidazol-5-yl)propyl]-5-nitropyridin-2-amine (PubChem CID 10037607) has the molecular formula C11H13N5O2 and a molecular weight of 247.26 g/mol. Its IUPAC name is N-[3-(1H-imidazol-5-yl)propyl]-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[3-(1H-imidazol-5-yl)propyl]-5-nitropyridin-2-amine
PubChem CID10037607
Molecular FormulaC11H13N5O2
Molecular Weight247.26 g/mol
Exact Mass247.11
IUPAC NameN-[3-(1H-imidazol-5-yl)propyl]-5-nitropyridin-2-amine
SMILESO=[N+]([O-])c1ccc(NCCCc2cnc[nH]2)nc1
InChIInChI=1S/C11H13N5O2/c17-16(18)10-3-4-11(14-7-10)13-5-1-2-9-6-12-8-15-9/h3-4,6-8H,1-2,5H2,(H,12,15)(H,13,14)
InChIKeyRUWLKRMCVYYUQQ-UHFFFAOYSA-N
XLogP1.76
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 51.76
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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Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-imidazol-5-yl)propyl]-5-nitropyridin-2-amine?
The IUPAC name of N-[3-(1H-imidazol-5-yl)propyl]-5-nitropyridin-2-amine (CID 10037607) is N-[3-(1H-imidazol-5-yl)propyl]-5-nitropyridin-2-amine.
What is the SMILES notation for N-[3-(1H-imidazol-5-yl)propyl]-5-nitropyridin-2-amine?
The canonical SMILES for N-[3-(1H-imidazol-5-yl)propyl]-5-nitropyridin-2-amine is O=[N+]([O-])c1ccc(NCCCc2cnc[nH]2)nc1.
What is the InChIKey of N-[3-(1H-imidazol-5-yl)propyl]-5-nitropyridin-2-amine?
The InChIKey is RUWLKRMCVYYUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2/c17-16(18)10-3-4-11(14-7-10)13-5-1-2-9-6-12-8-15-9/h3-4,6-8H,1-2,5H2,(H,12,15)(H,13,14).
What are the key properties of N-[3-(1H-imidazol-5-yl)propyl]-5-nitropyridin-2-amine?
N-[3-(1H-imidazol-5-yl)propyl]-5-nitropyridin-2-amine has a molecular weight of 247.26 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-imidazol-5-yl)propyl]-5-nitropyridin-2-amine is sourced from PubChem (CID 10037607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).