(3aR,7aR)-3-(1-methyl-5-nitroimidazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole-6,7-diol

C11H14N4O5 — CID 22807145

IUPAC(3aR,7aR)-3-(1-methyl-5-nitroimidazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole-6,7-diol
SMILESCn1c([N+](=O)[O-])cnc1C1=NO[C@H]2C(O)C(O)CC[C@H]12
InChIInChI=1S/C11H14N4O5/c1-14-7(15(18)19)4-12-11(14)8-5-2-3-6(16)9(17)10(5)20-13-8/h4-6,9-10,16-17H,2-3H2,1H3/t5-,6?,9?,10-/m1/s1
InChIKeyZAYDDXBAZPKGDR-ANUOFRBBSA-N
MW282.26 g/mol
LogP-0.44
Rot. Bonds2

About (3aR,7aR)-3-(1-methyl-5-nitroimidazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole-6,7-diol

(3aR,7aR)-3-(1-methyl-5-nitroimidazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole-6,7-diol (PubChem CID 22807145) has the molecular formula C11H14N4O5 and a molecular weight of 282.26 g/mol. Its IUPAC name is (3aR,7aR)-3-(1-methyl-5-nitroimidazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole-6,7-diol.

Molecular Properties

Compound Name(3aR,7aR)-3-(1-methyl-5-nitroimidazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole-6,7-diol
PubChem CID22807145
Molecular FormulaC11H14N4O5
Molecular Weight282.26 g/mol
Exact Mass282.10
IUPAC Name(3aR,7aR)-3-(1-methyl-5-nitroimidazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole-6,7-diol
SMILESCn1c([N+](=O)[O-])cnc1C1=NO[C@H]2C(O)C(O)CC[C@H]12
InChIInChI=1S/C11H14N4O5/c1-14-7(15(18)19)4-12-11(14)8-5-2-3-6(16)9(17)10(5)20-13-8/h4-6,9-10,16-17H,2-3H2,1H3/t5-,6?,9?,10-/m1/s1
InChIKeyZAYDDXBAZPKGDR-ANUOFRBBSA-N
XLogP-0.44
TPSA123.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
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 (3aR,7aR)-3-(1-methyl-5-nitroimidazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole-6,7-diol?
The IUPAC name of (3aR,7aR)-3-(1-methyl-5-nitroimidazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole-6,7-diol (CID 22807145) is (3aR,7aR)-3-(1-methyl-5-nitroimidazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole-6,7-diol.
What is the SMILES notation for (3aR,7aR)-3-(1-methyl-5-nitroimidazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole-6,7-diol?
The canonical SMILES for (3aR,7aR)-3-(1-methyl-5-nitroimidazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole-6,7-diol is Cn1c([N+](=O)[O-])cnc1C1=NO[C@H]2C(O)C(O)CC[C@H]12.
What is the InChIKey of (3aR,7aR)-3-(1-methyl-5-nitroimidazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole-6,7-diol?
The InChIKey is ZAYDDXBAZPKGDR-ANUOFRBBSA-N. The full InChI is InChI=1S/C11H14N4O5/c1-14-7(15(18)19)4-12-11(14)8-5-2-3-6(16)9(17)10(5)20-13-8/h4-6,9-10,16-17H,2-3H2,1H3/t5-,6?,9?,10-/m1/s1.
What are the key properties of (3aR,7aR)-3-(1-methyl-5-nitroimidazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole-6,7-diol?
(3aR,7aR)-3-(1-methyl-5-nitroimidazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole-6,7-diol has a molecular weight of 282.26 g/mol, XLogP of -0.44, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-3-(1-methyl-5-nitroimidazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole-6,7-diol is sourced from PubChem (CID 22807145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).