2-[4-[4-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]phenyl]phenoxy]ethanol

C21H21N3O6 — CID 44627011

IUPAC2-[4-[4-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]phenyl]phenoxy]ethanol
SMILESO=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(OCCO)cc3)cc1)C2
InChIInChI=1S/C21H21N3O6/c25-9-10-28-18-7-5-17(6-8-18)16-3-1-15(2-4-16)13-29-19-11-23-12-20(24(26)27)22-21(23)30-14-19/h1-8,12,19,25H,9-11,13-14H2/t19-/m0/s1
InChIKeyMNAVIKABFCOSPW-IBGZPJMESA-N
MW411.41 g/mol
LogP2.81
Rot. Bonds8

About 2-[4-[4-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]phenyl]phenoxy]ethanol

2-[4-[4-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]phenyl]phenoxy]ethanol (PubChem CID 44627011) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is 2-[4-[4-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]phenyl]phenoxy]ethanol.

Molecular Properties

Compound Name2-[4-[4-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]phenyl]phenoxy]ethanol
PubChem CID44627011
Molecular FormulaC21H21N3O6
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC Name2-[4-[4-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]phenyl]phenoxy]ethanol
SMILESO=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(OCCO)cc3)cc1)C2
InChIInChI=1S/C21H21N3O6/c25-9-10-28-18-7-5-17(6-8-18)16-3-1-15(2-4-16)13-29-19-11-23-12-20(24(26)27)22-21(23)30-14-19/h1-8,12,19,25H,9-11,13-14H2/t19-/m0/s1
InChIKeyMNAVIKABFCOSPW-IBGZPJMESA-N
XLogP2.81
TPSA108.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 2-[4-[4-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]phenyl]phenoxy]ethanol?
The IUPAC name of 2-[4-[4-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]phenyl]phenoxy]ethanol (CID 44627011) is 2-[4-[4-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]phenyl]phenoxy]ethanol.
What is the SMILES notation for 2-[4-[4-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]phenyl]phenoxy]ethanol?
The canonical SMILES for 2-[4-[4-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]phenyl]phenoxy]ethanol is O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(OCCO)cc3)cc1)C2.
What is the InChIKey of 2-[4-[4-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]phenyl]phenoxy]ethanol?
The InChIKey is MNAVIKABFCOSPW-IBGZPJMESA-N. The full InChI is InChI=1S/C21H21N3O6/c25-9-10-28-18-7-5-17(6-8-18)16-3-1-15(2-4-16)13-29-19-11-23-12-20(24(26)27)22-21(23)30-14-19/h1-8,12,19,25H,9-11,13-14H2/t19-/m0/s1.
What are the key properties of 2-[4-[4-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]phenyl]phenoxy]ethanol?
2-[4-[4-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]phenyl]phenoxy]ethanol has a molecular weight of 411.41 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]phenyl]phenoxy]ethanol is sourced from PubChem (CID 44627011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).