4-amino-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol

C13H18N2O6 — CID 18351891

IUPAC4-amino-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol
SMILESCOC(OC)C1(C)Oc2ccc([N+](=O)[O-])cc2C(N)C1O
InChIInChI=1S/C13H18N2O6/c1-13(12(19-2)20-3)11(16)10(14)8-6-7(15(17)18)4-5-9(8)21-13/h4-6,10-12,16H,14H2,1-3H3
InChIKeyQGLRJCXMTJXHAO-UHFFFAOYSA-N
MW298.30 g/mol
LogP0.73
Rot. Bonds4

About 4-amino-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol

4-amino-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol (PubChem CID 18351891) has the molecular formula C13H18N2O6 and a molecular weight of 298.30 g/mol. Its IUPAC name is 4-amino-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol.

Molecular Properties

Compound Name4-amino-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol
PubChem CID18351891
Molecular FormulaC13H18N2O6
Molecular Weight298.30 g/mol
Exact Mass298.12
IUPAC Name4-amino-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol
SMILESCOC(OC)C1(C)Oc2ccc([N+](=O)[O-])cc2C(N)C1O
InChIInChI=1S/C13H18N2O6/c1-13(12(19-2)20-3)11(16)10(14)8-6-7(15(17)18)4-5-9(8)21-13/h4-6,10-12,16H,14H2,1-3H3
InChIKeyQGLRJCXMTJXHAO-UHFFFAOYSA-N
XLogP0.73
TPSA117.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-amino-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol?
The IUPAC name of 4-amino-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol (CID 18351891) is 4-amino-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol.
What is the SMILES notation for 4-amino-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol?
The canonical SMILES for 4-amino-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol is COC(OC)C1(C)Oc2ccc([N+](=O)[O-])cc2C(N)C1O.
What is the InChIKey of 4-amino-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol?
The InChIKey is QGLRJCXMTJXHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O6/c1-13(12(19-2)20-3)11(16)10(14)8-6-7(15(17)18)4-5-9(8)21-13/h4-6,10-12,16H,14H2,1-3H3.
What are the key properties of 4-amino-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol?
4-amino-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol has a molecular weight of 298.30 g/mol, XLogP of 0.73, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(dimethoxymethyl)-2-methyl-6-nitro-3,4-dihydrochromen-3-ol is sourced from PubChem (CID 18351891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).