1,3-benzoxazol-5-yl 3-methoxy-4-nitrobenzoate

C15H10N2O6 — CID 110494370

IUPAC1,3-benzoxazol-5-yl 3-methoxy-4-nitrobenzoate
SMILESCOc1cc(C(=O)Oc2ccc3ocnc3c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H10N2O6/c1-21-14-6-9(2-4-12(14)17(19)20)15(18)23-10-3-5-13-11(7-10)16-8-22-13/h2-8H,1H3
InChIKeyPGERHTYYZBNMAH-UHFFFAOYSA-N
MW314.25 g/mol
LogP2.96
Rot. Bonds4

About 1,3-benzoxazol-5-yl 3-methoxy-4-nitrobenzoate

1,3-benzoxazol-5-yl 3-methoxy-4-nitrobenzoate (PubChem CID 110494370) has the molecular formula C15H10N2O6 and a molecular weight of 314.25 g/mol. Its IUPAC name is 1,3-benzoxazol-5-yl 3-methoxy-4-nitrobenzoate.

Molecular Properties

Compound Name1,3-benzoxazol-5-yl 3-methoxy-4-nitrobenzoate
PubChem CID110494370
Molecular FormulaC15H10N2O6
Molecular Weight314.25 g/mol
Exact Mass314.05
IUPAC Name1,3-benzoxazol-5-yl 3-methoxy-4-nitrobenzoate
SMILESCOc1cc(C(=O)Oc2ccc3ocnc3c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H10N2O6/c1-21-14-6-9(2-4-12(14)17(19)20)15(18)23-10-3-5-13-11(7-10)16-8-22-13/h2-8H,1H3
InChIKeyPGERHTYYZBNMAH-UHFFFAOYSA-N
XLogP2.96
TPSA104.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1,3-benzoxazol-5-yl 3-fluorobenzoate
CID 110494253
1-(3-methoxy-4-nitrophenyl)ethanone
CID 11679990
(3,4-difluorophenyl) 4-methoxy-3-nitrobenzoate
CID 8751807
1,3-benzoxazol-5-yl 2-methoxyacetate
CID 110494308
1-(3-methoxy-4-nitrophenyl)-2-methylpropan-1-one
CID 83969059
[2-[(3-methoxy-4-nitrobenzoyl)-methylamino]phenyl] 3-methoxy-4-nitrobenzoate
CID 22010675
[2-[(3-methoxy-4-nitrobenzoyl)amino]phenyl] 3-methoxy-4-nitrobenzoate
CID 22010896
(3-acetylphenyl) 4-methoxy-3-nitrobenzoate
CID 7924231
1-(3-methoxy-4-nitrophenyl)-3-methylsulfanylpropan-1-one
CID 104783510
4-(1-chloroethenyl)-2-methoxy-1-nitrobenzene
CID 143994259
2-(3-methoxy-4-nitrophenoxy)acetic acid
CID 47002219
2-(3-methoxy-4-nitrobenzoyl)propanedinitrile
CID 104783464

Frequently Asked Questions

What is the IUPAC name of 1,3-benzoxazol-5-yl 3-methoxy-4-nitrobenzoate?
The IUPAC name of 1,3-benzoxazol-5-yl 3-methoxy-4-nitrobenzoate (CID 110494370) is 1,3-benzoxazol-5-yl 3-methoxy-4-nitrobenzoate.
What is the SMILES notation for 1,3-benzoxazol-5-yl 3-methoxy-4-nitrobenzoate?
The canonical SMILES for 1,3-benzoxazol-5-yl 3-methoxy-4-nitrobenzoate is COc1cc(C(=O)Oc2ccc3ocnc3c2)ccc1[N+](=O)[O-].
What is the InChIKey of 1,3-benzoxazol-5-yl 3-methoxy-4-nitrobenzoate?
The InChIKey is PGERHTYYZBNMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O6/c1-21-14-6-9(2-4-12(14)17(19)20)15(18)23-10-3-5-13-11(7-10)16-8-22-13/h2-8H,1H3.
What are the key properties of 1,3-benzoxazol-5-yl 3-methoxy-4-nitrobenzoate?
1,3-benzoxazol-5-yl 3-methoxy-4-nitrobenzoate has a molecular weight of 314.25 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzoxazol-5-yl 3-methoxy-4-nitrobenzoate is sourced from PubChem (CID 110494370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).