3-[(2E)-2-(nitromethylidene)imidazolidin-1-yl]propan-1-ol

C7H13N3O3 — CID 52951919

IUPAC3-[(2E)-2-(nitromethylidene)imidazolidin-1-yl]propan-1-ol
SMILESO=[N+]([O-])/C=C1\NCCN1CCCO
InChIInChI=1S/C7H13N3O3/c11-5-1-3-9-4-2-8-7(9)6-10(12)13/h6,8,11H,1-5H2/b7-6+
InChIKeyADKUQUJJKDIZET-VOTSOKGWSA-N
MW187.20 g/mol
LogP-0.65
Rot. Bonds4

About 3-[(2E)-2-(nitromethylidene)imidazolidin-1-yl]propan-1-ol

3-[(2E)-2-(nitromethylidene)imidazolidin-1-yl]propan-1-ol (PubChem CID 52951919) has the molecular formula C7H13N3O3 and a molecular weight of 187.20 g/mol. Its IUPAC name is 3-[(2E)-2-(nitromethylidene)imidazolidin-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[(2E)-2-(nitromethylidene)imidazolidin-1-yl]propan-1-ol
PubChem CID52951919
Molecular FormulaC7H13N3O3
Molecular Weight187.20 g/mol
Exact Mass187.10
IUPAC Name3-[(2E)-2-(nitromethylidene)imidazolidin-1-yl]propan-1-ol
SMILESO=[N+]([O-])/C=C1\NCCN1CCCO
InChIInChI=1S/C7H13N3O3/c11-5-1-3-9-4-2-8-7(9)6-10(12)13/h6,8,11H,1-5H2/b7-6+
InChIKeyADKUQUJJKDIZET-VOTSOKGWSA-N
XLogP-0.65
TPSA78.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 5-0.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 3-[(2E)-2-(nitromethylidene)imidazolidin-1-yl]propan-1-ol?
The IUPAC name of 3-[(2E)-2-(nitromethylidene)imidazolidin-1-yl]propan-1-ol (CID 52951919) is 3-[(2E)-2-(nitromethylidene)imidazolidin-1-yl]propan-1-ol.
What is the SMILES notation for 3-[(2E)-2-(nitromethylidene)imidazolidin-1-yl]propan-1-ol?
The canonical SMILES for 3-[(2E)-2-(nitromethylidene)imidazolidin-1-yl]propan-1-ol is O=[N+]([O-])/C=C1\NCCN1CCCO.
What is the InChIKey of 3-[(2E)-2-(nitromethylidene)imidazolidin-1-yl]propan-1-ol?
The InChIKey is ADKUQUJJKDIZET-VOTSOKGWSA-N. The full InChI is InChI=1S/C7H13N3O3/c11-5-1-3-9-4-2-8-7(9)6-10(12)13/h6,8,11H,1-5H2/b7-6+.
What are the key properties of 3-[(2E)-2-(nitromethylidene)imidazolidin-1-yl]propan-1-ol?
3-[(2E)-2-(nitromethylidene)imidazolidin-1-yl]propan-1-ol has a molecular weight of 187.20 g/mol, XLogP of -0.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-(nitromethylidene)imidazolidin-1-yl]propan-1-ol is sourced from PubChem (CID 52951919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).