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

C17H18N2O4 — CID 6541236

IUPAC(4R)-2-amino-7,7-dimethyl-3-nitro-4-phenyl-6,8-dihydro-4H-chromen-5-one
SMILESCC1(C)CC(=O)C2=C(C1)OC(N)=C([N+](=O)[O-])[C@@H]2c1ccccc1
InChIInChI=1S/C17H18N2O4/c1-17(2)8-11(20)14-12(9-17)23-16(18)15(19(21)22)13(14)10-6-4-3-5-7-10/h3-7,13H,8-9,18H2,1-2H3/t13-/m1/s1
InChIKeyJDLNOFPVDDNQKI-CYBMUJFWSA-N
MW314.34 g/mol
LogP2.85
Rot. Bonds2

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

(4R)-2-amino-7,7-dimethyl-3-nitro-4-phenyl-6,8-dihydro-4H-chromen-5-one (PubChem CID 6541236) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is (4R)-2-amino-7,7-dimethyl-3-nitro-4-phenyl-6,8-dihydro-4H-chromen-5-one.

Molecular Properties

Compound Name(4R)-2-amino-7,7-dimethyl-3-nitro-4-phenyl-6,8-dihydro-4H-chromen-5-one
PubChem CID6541236
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name(4R)-2-amino-7,7-dimethyl-3-nitro-4-phenyl-6,8-dihydro-4H-chromen-5-one
SMILESCC1(C)CC(=O)C2=C(C1)OC(N)=C([N+](=O)[O-])[C@@H]2c1ccccc1
InChIInChI=1S/C17H18N2O4/c1-17(2)8-11(20)14-12(9-17)23-16(18)15(19(21)22)13(14)10-6-4-3-5-7-10/h3-7,13H,8-9,18H2,1-2H3/t13-/m1/s1
InChIKeyJDLNOFPVDDNQKI-CYBMUJFWSA-N
XLogP2.85
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.85
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

(4S)-2-amino-7,7-dimethyl-3-nitro-4-thiophen-2-yl-6,8-dihydro-4H-chromen-5-one
CID 831306
ethyl 4-(2-amino-7,7-dimethyl-3-nitro-5-oxo-6,8-dihydro-4H-chromen-4-yl)benzoate
CID 3336213
2-amino-4-(4-hydroxy-3-methoxyphenyl)-7,7-dimethyl-3-nitro-6,8-dihydro-4H-chromen-5-one
CID 3301109
2-amino-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 2828792
3,3,6,6-tetramethyl-9-[4-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)phenyl]-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 12996042
(4R)-2-amino-7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 2180497
methyl 2-amino-7,7-dimethyl-4-(2-nitrophenyl)-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 3723457
methyl (4R)-2-amino-7,7-dimethyl-4-(2-nitrophenyl)-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 1421453
(2R,3R)-6,6-dimethyl-2-nitro-3-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one
CID 7408067
(2R,3S)-6,6-dimethyl-2-nitro-3-phenyl-2,3,5,7-tetrahydro-1-benzofuran-4-one
CID 7408066
9,9-dimethyl-12-(4-nitrophenyl)-10,12-dihydro-8H-benzo[a]xanthen-11-one
CID 42642778
(4S)-2-amino-4-[3-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 92643600

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-7,7-dimethyl-3-nitro-4-phenyl-6,8-dihydro-4H-chromen-5-one?
The IUPAC name of (4R)-2-amino-7,7-dimethyl-3-nitro-4-phenyl-6,8-dihydro-4H-chromen-5-one (CID 6541236) is (4R)-2-amino-7,7-dimethyl-3-nitro-4-phenyl-6,8-dihydro-4H-chromen-5-one.
What is the SMILES notation for (4R)-2-amino-7,7-dimethyl-3-nitro-4-phenyl-6,8-dihydro-4H-chromen-5-one?
The canonical SMILES for (4R)-2-amino-7,7-dimethyl-3-nitro-4-phenyl-6,8-dihydro-4H-chromen-5-one is CC1(C)CC(=O)C2=C(C1)OC(N)=C([N+](=O)[O-])[C@@H]2c1ccccc1.
What is the InChIKey of (4R)-2-amino-7,7-dimethyl-3-nitro-4-phenyl-6,8-dihydro-4H-chromen-5-one?
The InChIKey is JDLNOFPVDDNQKI-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-17(2)8-11(20)14-12(9-17)23-16(18)15(19(21)22)13(14)10-6-4-3-5-7-10/h3-7,13H,8-9,18H2,1-2H3/t13-/m1/s1.
What are the key properties of (4R)-2-amino-7,7-dimethyl-3-nitro-4-phenyl-6,8-dihydro-4H-chromen-5-one?
(4R)-2-amino-7,7-dimethyl-3-nitro-4-phenyl-6,8-dihydro-4H-chromen-5-one has a molecular weight of 314.34 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-7,7-dimethyl-3-nitro-4-phenyl-6,8-dihydro-4H-chromen-5-one is sourced from PubChem (CID 6541236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).