(4-bromophenyl) 2-nitroimino-3-(oxolan-3-ylmethyl)imidazolidine-1-carboxylate

C15H17BrN4O5 — CID 139678614

IUPAC(4-bromophenyl) 2-nitroimino-3-(oxolan-3-ylmethyl)imidazolidine-1-carboxylate
SMILESO=C(Oc1ccc(Br)cc1)N1CCN(CC2CCOC2)C1=N[N+](=O)[O-]
InChIInChI=1S/C15H17BrN4O5/c16-12-1-3-13(4-2-12)25-15(21)19-7-6-18(14(19)17-20(22)23)9-11-5-8-24-10-11/h1-4,11H,5-10H2
InChIKeyBWCZBDXYXUVTSO-UHFFFAOYSA-N
MW413.23 g/mol
LogP2.15
Rot. Bonds4

About (4-bromophenyl) 2-nitroimino-3-(oxolan-3-ylmethyl)imidazolidine-1-carboxylate

(4-bromophenyl) 2-nitroimino-3-(oxolan-3-ylmethyl)imidazolidine-1-carboxylate (PubChem CID 139678614) has the molecular formula C15H17BrN4O5 and a molecular weight of 413.23 g/mol. Its IUPAC name is (4-bromophenyl) 2-nitroimino-3-(oxolan-3-ylmethyl)imidazolidine-1-carboxylate.

Molecular Properties

Compound Name(4-bromophenyl) 2-nitroimino-3-(oxolan-3-ylmethyl)imidazolidine-1-carboxylate
PubChem CID139678614
Molecular FormulaC15H17BrN4O5
Molecular Weight413.23 g/mol
Exact Mass412.04
IUPAC Name(4-bromophenyl) 2-nitroimino-3-(oxolan-3-ylmethyl)imidazolidine-1-carboxylate
SMILESO=C(Oc1ccc(Br)cc1)N1CCN(CC2CCOC2)C1=N[N+](=O)[O-]
InChIInChI=1S/C15H17BrN4O5/c16-12-1-3-13(4-2-12)25-15(21)19-7-6-18(14(19)17-20(22)23)9-11-5-8-24-10-11/h1-4,11H,5-10H2
InChIKeyBWCZBDXYXUVTSO-UHFFFAOYSA-N
XLogP2.15
TPSA97.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.23
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', '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 (4-bromophenyl) 2-nitroimino-3-(oxolan-3-ylmethyl)imidazolidine-1-carboxylate?
The IUPAC name of (4-bromophenyl) 2-nitroimino-3-(oxolan-3-ylmethyl)imidazolidine-1-carboxylate (CID 139678614) is (4-bromophenyl) 2-nitroimino-3-(oxolan-3-ylmethyl)imidazolidine-1-carboxylate.
What is the SMILES notation for (4-bromophenyl) 2-nitroimino-3-(oxolan-3-ylmethyl)imidazolidine-1-carboxylate?
The canonical SMILES for (4-bromophenyl) 2-nitroimino-3-(oxolan-3-ylmethyl)imidazolidine-1-carboxylate is O=C(Oc1ccc(Br)cc1)N1CCN(CC2CCOC2)C1=N[N+](=O)[O-].
What is the InChIKey of (4-bromophenyl) 2-nitroimino-3-(oxolan-3-ylmethyl)imidazolidine-1-carboxylate?
The InChIKey is BWCZBDXYXUVTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN4O5/c16-12-1-3-13(4-2-12)25-15(21)19-7-6-18(14(19)17-20(22)23)9-11-5-8-24-10-11/h1-4,11H,5-10H2.
What are the key properties of (4-bromophenyl) 2-nitroimino-3-(oxolan-3-ylmethyl)imidazolidine-1-carboxylate?
(4-bromophenyl) 2-nitroimino-3-(oxolan-3-ylmethyl)imidazolidine-1-carboxylate has a molecular weight of 413.23 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl) 2-nitroimino-3-(oxolan-3-ylmethyl)imidazolidine-1-carboxylate is sourced from PubChem (CID 139678614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).