1-(3-isocyanopropyl)imidazole

C7H9N3 — CID 2769503

IUPAC1-(3-isocyanopropyl)imidazole
SMILES[C-]#[N+]CCCn1ccnc1
InChIInChI=1S/C7H9N3/c1-8-3-2-5-10-6-4-9-7-10/h4,6-7H,2-3,5H2
InChIKeyVCYGDSFPHCFBSY-UHFFFAOYSA-N
MW135.17 g/mol
LogP1.19
Rot. Bonds3

About 1-(3-isocyanopropyl)imidazole

1-(3-isocyanopropyl)imidazole (PubChem CID 2769503) has the molecular formula C7H9N3 and a molecular weight of 135.17 g/mol. Its IUPAC name is 1-(3-isocyanopropyl)imidazole.

Molecular Properties

Compound Name1-(3-isocyanopropyl)imidazole
PubChem CID2769503
Molecular FormulaC7H9N3
Molecular Weight135.17 g/mol
Exact Mass135.08
IUPAC Name1-(3-isocyanopropyl)imidazole
SMILES[C-]#[N+]CCCn1ccnc1
InChIInChI=1S/C7H9N3/c1-8-3-2-5-10-6-4-9-7-10/h4,6-7H,2-3,5H2
InChIKeyVCYGDSFPHCFBSY-UHFFFAOYSA-N
XLogP1.19
TPSA22.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.17
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-isocyanopropyl)imidazole?
The IUPAC name of 1-(3-isocyanopropyl)imidazole (CID 2769503) is 1-(3-isocyanopropyl)imidazole.
What is the SMILES notation for 1-(3-isocyanopropyl)imidazole?
The canonical SMILES for 1-(3-isocyanopropyl)imidazole is [C-]#[N+]CCCn1ccnc1.
What is the InChIKey of 1-(3-isocyanopropyl)imidazole?
The InChIKey is VCYGDSFPHCFBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3/c1-8-3-2-5-10-6-4-9-7-10/h4,6-7H,2-3,5H2.
What are the key properties of 1-(3-isocyanopropyl)imidazole?
1-(3-isocyanopropyl)imidazole has a molecular weight of 135.17 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-isocyanopropyl)imidazole is sourced from PubChem (CID 2769503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).