2,2-bis(methoxymethyl)-6-nitrochromen-3-ol

C13H15NO6 — CID 142629975

IUPAC2,2-bis(methoxymethyl)-6-nitrochromen-3-ol
SMILESCOCC1(COC)Oc2ccc([N+](=O)[O-])cc2C=C1O
InChIInChI=1S/C13H15NO6/c1-18-7-13(8-19-2)12(15)6-9-5-10(14(16)17)3-4-11(9)20-13/h3-6,15H,7-8H2,1-2H3
InChIKeyDGHVROJJTOPEKE-UHFFFAOYSA-N
MW281.26 g/mol
LogP1.92
Rot. Bonds5

About 2,2-bis(methoxymethyl)-6-nitrochromen-3-ol

2,2-bis(methoxymethyl)-6-nitrochromen-3-ol (PubChem CID 142629975) has the molecular formula C13H15NO6 and a molecular weight of 281.26 g/mol. Its IUPAC name is 2,2-bis(methoxymethyl)-6-nitrochromen-3-ol.

Molecular Properties

Compound Name2,2-bis(methoxymethyl)-6-nitrochromen-3-ol
PubChem CID142629975
Molecular FormulaC13H15NO6
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Name2,2-bis(methoxymethyl)-6-nitrochromen-3-ol
SMILESCOCC1(COC)Oc2ccc([N+](=O)[O-])cc2C=C1O
InChIInChI=1S/C13H15NO6/c1-18-7-13(8-19-2)12(15)6-9-5-10(14(16)17)3-4-11(9)20-13/h3-6,15H,7-8H2,1-2H3
InChIKeyDGHVROJJTOPEKE-UHFFFAOYSA-N
XLogP1.92
TPSA91.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 51.92
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

(3S,4R)-4-amino-2,2-bis(methoxymethyl)-6-nitro-3,4-dihydrochromen-3-ol
CID 10637786
(2-methoxy-6-nitro-2-phenylchromen-3-yl)-trimethylsilane
CID 122363285
(1aR,2R,7bR)-2-(methoxymethyl)-2-methyl-6-nitro-1a,7b-dihydrooxireno[2,3-c]chromene
CID 87740902
2,2,3,3-tetrafluoro-6-nitro-1,4-benzodioxine
CID 13255697
2-methoxy-6-nitro-2-phenyl-3-(2-phenylethynyl)chromene
CID 132540019
2-(2-methyl-5-nitro-1,3-benzodioxol-2-yl)ethanol
CID 86089329
ethane;1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 157271788
3,3',5-trimethyl-6'-nitrospiro[1,3-benzoxazole-2,2'-chromene]
CID 19084243
[2-methoxy-6-nitro-2-[4-(trifluoromethyl)phenyl]chromen-3-yl]-trimethylsilane
CID 132942354
2-ethoxycarbonyl-5-nitro-1,3-benzodioxole-2-carboxylic acid
CID 66929592
N-ethyl-7-nitro-1,2,3,4-tetrahydroxanthen-4a-amine
CID 2865135
1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-ol
CID 14766372

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(methoxymethyl)-6-nitrochromen-3-ol?
The IUPAC name of 2,2-bis(methoxymethyl)-6-nitrochromen-3-ol (CID 142629975) is 2,2-bis(methoxymethyl)-6-nitrochromen-3-ol.
What is the SMILES notation for 2,2-bis(methoxymethyl)-6-nitrochromen-3-ol?
The canonical SMILES for 2,2-bis(methoxymethyl)-6-nitrochromen-3-ol is COCC1(COC)Oc2ccc([N+](=O)[O-])cc2C=C1O.
What is the InChIKey of 2,2-bis(methoxymethyl)-6-nitrochromen-3-ol?
The InChIKey is DGHVROJJTOPEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO6/c1-18-7-13(8-19-2)12(15)6-9-5-10(14(16)17)3-4-11(9)20-13/h3-6,15H,7-8H2,1-2H3.
What are the key properties of 2,2-bis(methoxymethyl)-6-nitrochromen-3-ol?
2,2-bis(methoxymethyl)-6-nitrochromen-3-ol has a molecular weight of 281.26 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(methoxymethyl)-6-nitrochromen-3-ol is sourced from PubChem (CID 142629975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).