2-amino-4-(4-hydroxy-3-methoxyphenyl)-7,7-dimethyl-3-nitro-6,8-dihydro-4H-chromen-5-one

C18H20N2O6 — CID 3301109

IUPAC2-amino-4-(4-hydroxy-3-methoxyphenyl)-7,7-dimethyl-3-nitro-6,8-dihydro-4H-chromen-5-one
SMILESCOc1cc(C2C3=C(CC(C)(C)CC3=O)OC(N)=C2[N+](=O)[O-])ccc1O
InChIInChI=1S/C18H20N2O6/c1-18(2)7-11(22)15-13(8-18)26-17(19)16(20(23)24)14(15)9-4-5-10(21)12(6-9)25-3/h4-6,14,21H,7-8,19H2,1-3H3
InChIKeyPIJGFCFEMLFZKI-UHFFFAOYSA-N
MW360.37 g/mol
LogP2.56
Rot. Bonds3

About 2-amino-4-(4-hydroxy-3-methoxyphenyl)-7,7-dimethyl-3-nitro-6,8-dihydro-4H-chromen-5-one

2-amino-4-(4-hydroxy-3-methoxyphenyl)-7,7-dimethyl-3-nitro-6,8-dihydro-4H-chromen-5-one (PubChem CID 3301109) has the molecular formula C18H20N2O6 and a molecular weight of 360.37 g/mol. Its IUPAC name is 2-amino-4-(4-hydroxy-3-methoxyphenyl)-7,7-dimethyl-3-nitro-6,8-dihydro-4H-chromen-5-one.

Molecular Properties

Compound Name2-amino-4-(4-hydroxy-3-methoxyphenyl)-7,7-dimethyl-3-nitro-6,8-dihydro-4H-chromen-5-one
PubChem CID3301109
Molecular FormulaC18H20N2O6
Molecular Weight360.37 g/mol
Exact Mass360.13
IUPAC Name2-amino-4-(4-hydroxy-3-methoxyphenyl)-7,7-dimethyl-3-nitro-6,8-dihydro-4H-chromen-5-one
SMILESCOc1cc(C2C3=C(CC(C)(C)CC3=O)OC(N)=C2[N+](=O)[O-])ccc1O
InChIInChI=1S/C18H20N2O6/c1-18(2)7-11(22)15-13(8-18)26-17(19)16(20(23)24)14(15)9-4-5-10(21)12(6-9)25-3/h4-6,14,21H,7-8,19H2,1-3H3
InChIKeyPIJGFCFEMLFZKI-UHFFFAOYSA-N
XLogP2.56
TPSA124.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 52.56
H-Bond Donors ≤ 52
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'}

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Related Compounds

(4R)-2-amino-7,7-dimethyl-3-nitro-4-phenyl-6,8-dihydro-4H-chromen-5-one
CID 6541236
ethyl 4-(2-amino-7,7-dimethyl-3-nitro-5-oxo-6,8-dihydro-4H-chromen-4-yl)benzoate
CID 3336213
(4S)-2-amino-4-(4-methoxy-3-nitrophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 1420852
(4S)-2-amino-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 1377413
(4S)-2-amino-7,7-dimethyl-3-nitro-4-thiophen-2-yl-6,8-dihydro-4H-chromen-5-one
CID 831306
2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-methoxyphenoxy]-N-(4-nitrophenyl)acetamide
CID 3116790
2-amino-4-(4-hydroxy-3-methoxyphenyl)-7-methyl-3-nitro-4H-pyrano[3,2-c]pyran-5-one
CID 3653453
ethyl (4R)-2-amino-4-(4-ethoxy-3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 8613994
[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-methoxyphenyl] acetate
CID 2864640
2-[4-[(4S)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]-2-methoxyphenoxy]-N-(2-methyl-5-nitrophenyl)acetamide
CID 98121164
2-methoxy-5-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)benzoic acid
CID 1345443
methyl 2-amino-7,7-dimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-6,8-dihydro-4H-chromene-3-carboxylate
CID 3535428

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-hydroxy-3-methoxyphenyl)-7,7-dimethyl-3-nitro-6,8-dihydro-4H-chromen-5-one?
The IUPAC name of 2-amino-4-(4-hydroxy-3-methoxyphenyl)-7,7-dimethyl-3-nitro-6,8-dihydro-4H-chromen-5-one (CID 3301109) is 2-amino-4-(4-hydroxy-3-methoxyphenyl)-7,7-dimethyl-3-nitro-6,8-dihydro-4H-chromen-5-one.
What is the SMILES notation for 2-amino-4-(4-hydroxy-3-methoxyphenyl)-7,7-dimethyl-3-nitro-6,8-dihydro-4H-chromen-5-one?
The canonical SMILES for 2-amino-4-(4-hydroxy-3-methoxyphenyl)-7,7-dimethyl-3-nitro-6,8-dihydro-4H-chromen-5-one is COc1cc(C2C3=C(CC(C)(C)CC3=O)OC(N)=C2[N+](=O)[O-])ccc1O.
What is the InChIKey of 2-amino-4-(4-hydroxy-3-methoxyphenyl)-7,7-dimethyl-3-nitro-6,8-dihydro-4H-chromen-5-one?
The InChIKey is PIJGFCFEMLFZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6/c1-18(2)7-11(22)15-13(8-18)26-17(19)16(20(23)24)14(15)9-4-5-10(21)12(6-9)25-3/h4-6,14,21H,7-8,19H2,1-3H3.
What are the key properties of 2-amino-4-(4-hydroxy-3-methoxyphenyl)-7,7-dimethyl-3-nitro-6,8-dihydro-4H-chromen-5-one?
2-amino-4-(4-hydroxy-3-methoxyphenyl)-7,7-dimethyl-3-nitro-6,8-dihydro-4H-chromen-5-one has a molecular weight of 360.37 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-hydroxy-3-methoxyphenyl)-7,7-dimethyl-3-nitro-6,8-dihydro-4H-chromen-5-one is sourced from PubChem (CID 3301109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).