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

C16H19BrN4O5 — CID 139678340

IUPAC(2-bromophenyl)methyl 2-nitroimino-3-(oxolan-3-ylmethyl)imidazolidine-1-carboxylate
SMILESO=C(OCc1ccccc1Br)N1CCN(CC2CCOC2)C1=N[N+](=O)[O-]
InChIInChI=1S/C16H19BrN4O5/c17-14-4-2-1-3-13(14)11-26-16(22)20-7-6-19(15(20)18-21(23)24)9-12-5-8-25-10-12/h1-4,12H,5-11H2
InChIKeyLIXHYHJOTPCKTI-UHFFFAOYSA-N
MW427.26 g/mol
LogP2.29
Rot. Bonds5

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

(2-bromophenyl)methyl 2-nitroimino-3-(oxolan-3-ylmethyl)imidazolidine-1-carboxylate (PubChem CID 139678340) has the molecular formula C16H19BrN4O5 and a molecular weight of 427.26 g/mol. Its IUPAC name is (2-bromophenyl)methyl 2-nitroimino-3-(oxolan-3-ylmethyl)imidazolidine-1-carboxylate.

Molecular Properties

Compound Name(2-bromophenyl)methyl 2-nitroimino-3-(oxolan-3-ylmethyl)imidazolidine-1-carboxylate
PubChem CID139678340
Molecular FormulaC16H19BrN4O5
Molecular Weight427.26 g/mol
Exact Mass426.05
IUPAC Name(2-bromophenyl)methyl 2-nitroimino-3-(oxolan-3-ylmethyl)imidazolidine-1-carboxylate
SMILESO=C(OCc1ccccc1Br)N1CCN(CC2CCOC2)C1=N[N+](=O)[O-]
InChIInChI=1S/C16H19BrN4O5/c17-14-4-2-1-3-13(14)11-26-16(22)20-7-6-19(15(20)18-21(23)24)9-12-5-8-25-10-12/h1-4,12H,5-11H2
InChIKeyLIXHYHJOTPCKTI-UHFFFAOYSA-N
XLogP2.29
TPSA97.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.26
LogP ≤ 52.29
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 (2-bromophenyl)methyl 2-nitroimino-3-(oxolan-3-ylmethyl)imidazolidine-1-carboxylate?
The IUPAC name of (2-bromophenyl)methyl 2-nitroimino-3-(oxolan-3-ylmethyl)imidazolidine-1-carboxylate (CID 139678340) is (2-bromophenyl)methyl 2-nitroimino-3-(oxolan-3-ylmethyl)imidazolidine-1-carboxylate.
What is the SMILES notation for (2-bromophenyl)methyl 2-nitroimino-3-(oxolan-3-ylmethyl)imidazolidine-1-carboxylate?
The canonical SMILES for (2-bromophenyl)methyl 2-nitroimino-3-(oxolan-3-ylmethyl)imidazolidine-1-carboxylate is O=C(OCc1ccccc1Br)N1CCN(CC2CCOC2)C1=N[N+](=O)[O-].
What is the InChIKey of (2-bromophenyl)methyl 2-nitroimino-3-(oxolan-3-ylmethyl)imidazolidine-1-carboxylate?
The InChIKey is LIXHYHJOTPCKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN4O5/c17-14-4-2-1-3-13(14)11-26-16(22)20-7-6-19(15(20)18-21(23)24)9-12-5-8-25-10-12/h1-4,12H,5-11H2.
What are the key properties of (2-bromophenyl)methyl 2-nitroimino-3-(oxolan-3-ylmethyl)imidazolidine-1-carboxylate?
(2-bromophenyl)methyl 2-nitroimino-3-(oxolan-3-ylmethyl)imidazolidine-1-carboxylate has a molecular weight of 427.26 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)methyl 2-nitroimino-3-(oxolan-3-ylmethyl)imidazolidine-1-carboxylate is sourced from PubChem (CID 139678340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).