4-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)morpholine

C15H18N4O3 — CID 2836219

IUPAC4-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)morpholine
SMILESCc1nc([N+](=O)[O-])c(N2CCOCC2)n1Cc1ccccc1
InChIInChI=1S/C15H18N4O3/c1-12-16-14(19(20)21)15(17-7-9-22-10-8-17)18(12)11-13-5-3-2-4-6-13/h2-6H,7-11H2,1H3
InChIKeyMAPSFNWDKVVBKT-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.98
Rot. Bonds4

About 4-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)morpholine

4-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)morpholine (PubChem CID 2836219) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is 4-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)morpholine.

Molecular Properties

Compound Name4-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)morpholine
PubChem CID2836219
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC Name4-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)morpholine
SMILESCc1nc([N+](=O)[O-])c(N2CCOCC2)n1Cc1ccccc1
InChIInChI=1S/C15H18N4O3/c1-12-16-14(19(20)21)15(17-7-9-22-10-8-17)18(12)11-13-5-3-2-4-6-13/h2-6H,7-11H2,1H3
InChIKeyMAPSFNWDKVVBKT-UHFFFAOYSA-N
XLogP1.98
TPSA73.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 4-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)morpholine?
The IUPAC name of 4-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)morpholine (CID 2836219) is 4-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)morpholine.
What is the SMILES notation for 4-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)morpholine?
The canonical SMILES for 4-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)morpholine is Cc1nc([N+](=O)[O-])c(N2CCOCC2)n1Cc1ccccc1.
What is the InChIKey of 4-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)morpholine?
The InChIKey is MAPSFNWDKVVBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3/c1-12-16-14(19(20)21)15(17-7-9-22-10-8-17)18(12)11-13-5-3-2-4-6-13/h2-6H,7-11H2,1H3.
What are the key properties of 4-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)morpholine?
4-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)morpholine has a molecular weight of 302.33 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-benzyl-2-methyl-5-nitroimidazol-4-yl)morpholine is sourced from PubChem (CID 2836219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).