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

C16H13N7O4 — CID 44817775

IUPAC4-[4-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]triazol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2cc(CO[C@@H]3COc4nc([N+](=O)[O-])cn4C3)nn2)cc1
InChIInChI=1S/C16H13N7O4/c17-5-11-1-3-13(4-2-11)22-6-12(19-20-22)9-26-14-7-21-8-15(23(24)25)18-16(21)27-10-14/h1-4,6,8,14H,7,9-10H2/t14-/m0/s1
InChIKeyIORDYLBUAMWXOY-AWEZNQCLSA-N
MW367.33 g/mol
LogP1.22
Rot. Bonds5

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

4-[4-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]triazol-1-yl]benzonitrile (PubChem CID 44817775) has the molecular formula C16H13N7O4 and a molecular weight of 367.33 g/mol. Its IUPAC name is 4-[4-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]triazol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]triazol-1-yl]benzonitrile
PubChem CID44817775
Molecular FormulaC16H13N7O4
Molecular Weight367.33 g/mol
Exact Mass367.10
IUPAC Name4-[4-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]triazol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2cc(CO[C@@H]3COc4nc([N+](=O)[O-])cn4C3)nn2)cc1
InChIInChI=1S/C16H13N7O4/c17-5-11-1-3-13(4-2-11)22-6-12(19-20-22)9-26-14-7-21-8-15(23(24)25)18-16(21)27-10-14/h1-4,6,8,14H,7,9-10H2/t14-/m0/s1
InChIKeyIORDYLBUAMWXOY-AWEZNQCLSA-N
XLogP1.22
TPSA133.92 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-[4-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]triazol-1-yl]benzonitrile?
The IUPAC name of 4-[4-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]triazol-1-yl]benzonitrile (CID 44817775) is 4-[4-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]triazol-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]triazol-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]triazol-1-yl]benzonitrile is N#Cc1ccc(-n2cc(CO[C@@H]3COc4nc([N+](=O)[O-])cn4C3)nn2)cc1.
What is the InChIKey of 4-[4-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]triazol-1-yl]benzonitrile?
The InChIKey is IORDYLBUAMWXOY-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H13N7O4/c17-5-11-1-3-13(4-2-11)22-6-12(19-20-22)9-26-14-7-21-8-15(23(24)25)18-16(21)27-10-14/h1-4,6,8,14H,7,9-10H2/t14-/m0/s1.
What are the key properties of 4-[4-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]triazol-1-yl]benzonitrile?
4-[4-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]triazol-1-yl]benzonitrile has a molecular weight of 367.33 g/mol, XLogP of 1.22, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]triazol-1-yl]benzonitrile is sourced from PubChem (CID 44817775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).