4-methoxy-2-nitro-5-(oxolan-3-yloxy)benzamide

C12H14N2O6 — CID 167227558

IUPAC4-methoxy-2-nitro-5-(oxolan-3-yloxy)benzamide
SMILESCOc1cc([N+](=O)[O-])c(C(N)=O)cc1OC1CCOC1
InChIInChI=1S/C12H14N2O6/c1-18-10-5-9(14(16)17)8(12(13)15)4-11(10)20-7-2-3-19-6-7/h4-5,7H,2-3,6H2,1H3,(H2,13,15)
InChIKeySHEDBTDYHSSFTE-UHFFFAOYSA-N
MW282.25 g/mol
LogP0.87
Rot. Bonds5

About 4-methoxy-2-nitro-5-(oxolan-3-yloxy)benzamide

4-methoxy-2-nitro-5-(oxolan-3-yloxy)benzamide (PubChem CID 167227558) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is 4-methoxy-2-nitro-5-(oxolan-3-yloxy)benzamide.

Molecular Properties

Compound Name4-methoxy-2-nitro-5-(oxolan-3-yloxy)benzamide
PubChem CID167227558
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Name4-methoxy-2-nitro-5-(oxolan-3-yloxy)benzamide
SMILESCOc1cc([N+](=O)[O-])c(C(N)=O)cc1OC1CCOC1
InChIInChI=1S/C12H14N2O6/c1-18-10-5-9(14(16)17)8(12(13)15)4-11(10)20-7-2-3-19-6-7/h4-5,7H,2-3,6H2,1H3,(H2,13,15)
InChIKeySHEDBTDYHSSFTE-UHFFFAOYSA-N
XLogP0.87
TPSA113.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 50.87
H-Bond Donors ≤ 51
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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Related Compounds

5-methoxy-2-nitro-4-(oxan-4-yloxy)benzoic acid
CID 63937650
4-amino-5-nitro-2-(oxolan-3-yloxy)benzoic acid
CID 90811653
methyl 2-amino-4-methoxy-5-(oxolan-3-yloxy)benzoate
CID 167227648
4-cyclopentyloxy-5-methoxy-2-nitrobenzoic acid
CID 43311662
methyl 5-(7-ethoxy-7-oxoheptoxy)-2-nitro-4-(oxolan-3-yloxy)benzoate
CID 141439262
bis[4-methoxy-3-(oxolan-3-yloxy)phenyl]methanone
CID 57156728
5-methoxy-2-nitro-4-(oxolan-3-ylmethoxy)benzoic acid
CID 61313828
2-amino-4-bromo-5-[(3S)-oxolan-3-yl]oxybenzamide
CID 171479683
N-ethyl-4,5-dimethoxy-2-nitro-N-[[(3R)-oxolan-3-yl]methyl]benzamide
CID 94799727
2-(oxolan-3-yloxy)benzamide
CID 68643948
1-[5-nitro-2-(oxolan-3-yloxy)phenyl]ethanone
CID 63556464
methyl 4-methoxy-5-[(3S)-oxolan-3-yl]oxy-2-(propan-2-ylamino)benzoate
CID 167227540

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-nitro-5-(oxolan-3-yloxy)benzamide?
The IUPAC name of 4-methoxy-2-nitro-5-(oxolan-3-yloxy)benzamide (CID 167227558) is 4-methoxy-2-nitro-5-(oxolan-3-yloxy)benzamide.
What is the SMILES notation for 4-methoxy-2-nitro-5-(oxolan-3-yloxy)benzamide?
The canonical SMILES for 4-methoxy-2-nitro-5-(oxolan-3-yloxy)benzamide is COc1cc([N+](=O)[O-])c(C(N)=O)cc1OC1CCOC1.
What is the InChIKey of 4-methoxy-2-nitro-5-(oxolan-3-yloxy)benzamide?
The InChIKey is SHEDBTDYHSSFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6/c1-18-10-5-9(14(16)17)8(12(13)15)4-11(10)20-7-2-3-19-6-7/h4-5,7H,2-3,6H2,1H3,(H2,13,15).
What are the key properties of 4-methoxy-2-nitro-5-(oxolan-3-yloxy)benzamide?
4-methoxy-2-nitro-5-(oxolan-3-yloxy)benzamide has a molecular weight of 282.25 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-nitro-5-(oxolan-3-yloxy)benzamide is sourced from PubChem (CID 167227558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).