2-nitro-1-pent-3-ynylimidazole

C8H9N3O2 — CID 89320672

IUPAC2-nitro-1-pent-3-ynylimidazole
SMILESCC#CCCn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C8H9N3O2/c1-2-3-4-6-10-7-5-9-8(10)11(12)13/h5,7H,4,6H2,1H3
InChIKeyLNUXLRJQUVYLNU-UHFFFAOYSA-N
MW179.18 g/mol
LogP1.20
Rot. Bonds3

About 2-nitro-1-pent-3-ynylimidazole

2-nitro-1-pent-3-ynylimidazole (PubChem CID 89320672) has the molecular formula C8H9N3O2 and a molecular weight of 179.18 g/mol. Its IUPAC name is 2-nitro-1-pent-3-ynylimidazole.

Molecular Properties

Compound Name2-nitro-1-pent-3-ynylimidazole
PubChem CID89320672
Molecular FormulaC8H9N3O2
Molecular Weight179.18 g/mol
Exact Mass179.07
IUPAC Name2-nitro-1-pent-3-ynylimidazole
SMILESCC#CCCn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C8H9N3O2/c1-2-3-4-6-10-7-5-9-8(10)11(12)13/h5,7H,4,6H2,1H3
InChIKeyLNUXLRJQUVYLNU-UHFFFAOYSA-N
XLogP1.20
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-nitro-1-pent-3-ynylimidazole?
The IUPAC name of 2-nitro-1-pent-3-ynylimidazole (CID 89320672) is 2-nitro-1-pent-3-ynylimidazole.
What is the SMILES notation for 2-nitro-1-pent-3-ynylimidazole?
The canonical SMILES for 2-nitro-1-pent-3-ynylimidazole is CC#CCCn1ccnc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-1-pent-3-ynylimidazole?
The InChIKey is LNUXLRJQUVYLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O2/c1-2-3-4-6-10-7-5-9-8(10)11(12)13/h5,7H,4,6H2,1H3.
What are the key properties of 2-nitro-1-pent-3-ynylimidazole?
2-nitro-1-pent-3-ynylimidazole has a molecular weight of 179.18 g/mol, XLogP of 1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-1-pent-3-ynylimidazole is sourced from PubChem (CID 89320672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).