8-methoxy-3-methyl-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-ol

C12H15NO5 — CID 53360870

IUPAC8-methoxy-3-methyl-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-ol
SMILESCOc1cccc2c1OC(O)C(C)C2C[N+](=O)[O-]
InChIInChI=1S/C12H15NO5/c1-7-9(6-13(15)16)8-4-3-5-10(17-2)11(8)18-12(7)14/h3-5,7,9,12,14H,6H2,1-2H3
InChIKeyPOFIUJSHGOLBOH-UHFFFAOYSA-N
MW253.25 g/mol
LogP1.40
Rot. Bonds3

About 8-methoxy-3-methyl-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-ol

8-methoxy-3-methyl-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-ol (PubChem CID 53360870) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is 8-methoxy-3-methyl-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-ol.

Molecular Properties

Compound Name8-methoxy-3-methyl-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-ol
PubChem CID53360870
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name8-methoxy-3-methyl-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-ol
SMILESCOc1cccc2c1OC(O)C(C)C2C[N+](=O)[O-]
InChIInChI=1S/C12H15NO5/c1-7-9(6-13(15)16)8-4-3-5-10(17-2)11(8)18-12(7)14/h3-5,7,9,12,14H,6H2,1-2H3
InChIKeyPOFIUJSHGOLBOH-UHFFFAOYSA-N
XLogP1.40
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-3-methyl-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-ol
CID 53359511
6-bromo-3-methyl-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-ol
CID 53360973
(7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-3-yl)methanamine
CID 83907540
4-[(4aR,9S,9aS)-5-methoxy-9-(nitromethyl)-1,2,3,4,9,9a-hexahydroxanthen-4a-yl]morpholin-4-ium
CID 11889247
(1R,3aS,4S,9bS)-6-methoxy-1-methyl-3a-nitro-4-phenyl-4,9b-dihydro-1H-chromeno[3,4-c]pyrazole
CID 10315124
5,5-diethyl-2-(3-methoxy-2-nitrophenyl)-1,3-dioxane-4,6-dione
CID 90872695
(1R,3aS,4S,9bS)-6-methoxy-4-(4-methoxyphenyl)-1-methyl-3a-nitro-4,9b-dihydro-1H-chromeno[3,4-c]pyrazole
CID 10361734
methyl (5S,6S)-6-(nitromethyl)-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylate
CID 66920903
1-hydroxy-7-(methoxymethoxy)-3-(nitromethyl)-3H-2,1-benzoxaborole
CID 59515282
(3aS,4S,9bS)-6-methoxy-4-(4-methylphenyl)-3a-nitro-4,9b-dihydro-1H-chromeno[3,4-c]pyrazole
CID 10020075
2-methoxy-6-(3-methyloxiran-2-yl)phenol
CID 130036138
[2-(3-methoxy-2-nitrophenoxy)phenyl]methanol
CID 107713464

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-3-methyl-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-ol?
The IUPAC name of 8-methoxy-3-methyl-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-ol (CID 53360870) is 8-methoxy-3-methyl-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-ol.
What is the SMILES notation for 8-methoxy-3-methyl-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-ol?
The canonical SMILES for 8-methoxy-3-methyl-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-ol is COc1cccc2c1OC(O)C(C)C2C[N+](=O)[O-].
What is the InChIKey of 8-methoxy-3-methyl-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-ol?
The InChIKey is POFIUJSHGOLBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-7-9(6-13(15)16)8-4-3-5-10(17-2)11(8)18-12(7)14/h3-5,7,9,12,14H,6H2,1-2H3.
What are the key properties of 8-methoxy-3-methyl-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-ol?
8-methoxy-3-methyl-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-ol has a molecular weight of 253.25 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-3-methyl-4-(nitromethyl)-3,4-dihydro-2H-chromen-2-ol is sourced from PubChem (CID 53360870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).