2-imino-4-(2-methoxyphenyl)-7,7-dimethyl-3-nitro-3,4,6,8-tetrahydrochromen-5-one

C18H20N2O5 — CID 90734579

IUPAC2-imino-4-(2-methoxyphenyl)-7,7-dimethyl-3-nitro-3,4,6,8-tetrahydrochromen-5-one
SMILES[H]/N=C1\OC2=C(C(=O)CC(C)(C)C2)C(c2ccccc2OC)C1[N+](=O)[O-]
InChIInChI=1S/C18H20N2O5/c1-18(2)8-11(21)15-13(9-18)25-17(19)16(20(22)23)14(15)10-6-4-5-7-12(10)24-3/h4-7,14,16,19H,8-9H2,1-3H3/b19-17-
InChIKeyCWLYDGUEGFJLFS-ZPHPHTNESA-N
MW344.37 g/mol
LogP3.07
Rot. Bonds3

About 2-imino-4-(2-methoxyphenyl)-7,7-dimethyl-3-nitro-3,4,6,8-tetrahydrochromen-5-one

2-imino-4-(2-methoxyphenyl)-7,7-dimethyl-3-nitro-3,4,6,8-tetrahydrochromen-5-one (PubChem CID 90734579) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is 2-imino-4-(2-methoxyphenyl)-7,7-dimethyl-3-nitro-3,4,6,8-tetrahydrochromen-5-one.

Molecular Properties

Compound Name2-imino-4-(2-methoxyphenyl)-7,7-dimethyl-3-nitro-3,4,6,8-tetrahydrochromen-5-one
PubChem CID90734579
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name2-imino-4-(2-methoxyphenyl)-7,7-dimethyl-3-nitro-3,4,6,8-tetrahydrochromen-5-one
SMILES[H]/N=C1\OC2=C(C(=O)CC(C)(C)C2)C(c2ccccc2OC)C1[N+](=O)[O-]
InChIInChI=1S/C18H20N2O5/c1-18(2)8-11(21)15-13(9-18)25-17(19)16(20(22)23)14(15)10-6-4-5-7-12(10)24-3/h4-7,14,16,19H,8-9H2,1-3H3/b19-17-
InChIKeyCWLYDGUEGFJLFS-ZPHPHTNESA-N
XLogP3.07
TPSA102.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,3R)-3-(2-methoxyphenyl)-6,6-dimethyl-2-nitro-2,3,5,7-tetrahydro-1-benzofuran-4-one
CID 15054473
(8aS,9R,10aR)-10a-hydroxy-9-(2-methoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroxanthene-1,8-dione
CID 27556789
10a-hydroxy-9-(2-methoxyphenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroxanthene-1,8-dione
CID 5045476
(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
ethyl (4R)-2-amino-4-(2-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 2297819
9-(3,3-dimethyl-7-nitro-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-3,3-dimethyl-7-nitro-4,9-dihydro-2H-xanthen-1-one
CID 102294804
(6R)-6-(2-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 741919
methyl (4R)-2-amino-7,7-dimethyl-4-(2-nitrophenyl)-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 1421453
methyl 2-amino-7,7-dimethyl-4-(2-nitrophenyl)-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 3723457
2-imino-7,7-dimethyl-5-oxo-4-(2-phenylethynyl)-3,4,6,8-tetrahydrochromene-3-carbonitrile
CID 91897977
cyclohexyl (4R)-4-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 6961432

Frequently Asked Questions

What is the IUPAC name of 2-imino-4-(2-methoxyphenyl)-7,7-dimethyl-3-nitro-3,4,6,8-tetrahydrochromen-5-one?
The IUPAC name of 2-imino-4-(2-methoxyphenyl)-7,7-dimethyl-3-nitro-3,4,6,8-tetrahydrochromen-5-one (CID 90734579) is 2-imino-4-(2-methoxyphenyl)-7,7-dimethyl-3-nitro-3,4,6,8-tetrahydrochromen-5-one.
What is the SMILES notation for 2-imino-4-(2-methoxyphenyl)-7,7-dimethyl-3-nitro-3,4,6,8-tetrahydrochromen-5-one?
The canonical SMILES for 2-imino-4-(2-methoxyphenyl)-7,7-dimethyl-3-nitro-3,4,6,8-tetrahydrochromen-5-one is [H]/N=C1\OC2=C(C(=O)CC(C)(C)C2)C(c2ccccc2OC)C1[N+](=O)[O-].
What is the InChIKey of 2-imino-4-(2-methoxyphenyl)-7,7-dimethyl-3-nitro-3,4,6,8-tetrahydrochromen-5-one?
The InChIKey is CWLYDGUEGFJLFS-ZPHPHTNESA-N. The full InChI is InChI=1S/C18H20N2O5/c1-18(2)8-11(21)15-13(9-18)25-17(19)16(20(22)23)14(15)10-6-4-5-7-12(10)24-3/h4-7,14,16,19H,8-9H2,1-3H3/b19-17-.
What are the key properties of 2-imino-4-(2-methoxyphenyl)-7,7-dimethyl-3-nitro-3,4,6,8-tetrahydrochromen-5-one?
2-imino-4-(2-methoxyphenyl)-7,7-dimethyl-3-nitro-3,4,6,8-tetrahydrochromen-5-one has a molecular weight of 344.37 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imino-4-(2-methoxyphenyl)-7,7-dimethyl-3-nitro-3,4,6,8-tetrahydrochromen-5-one is sourced from PubChem (CID 90734579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).