6,8-dimethoxy-9-(3-nitrophenyl)-2,3,4,9-tetrahydroxanthen-1-one

C21H19NO6 — CID 132574975

IUPAC6,8-dimethoxy-9-(3-nitrophenyl)-2,3,4,9-tetrahydroxanthen-1-one
SMILESCOc1cc(OC)c2c(c1)OC1=C(C(=O)CCC1)C2c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H19NO6/c1-26-14-10-17(27-2)21-18(11-14)28-16-8-4-7-15(23)20(16)19(21)12-5-3-6-13(9-12)22(24)25/h3,5-6,9-11,19H,4,7-8H2,1-2H3
InChIKeyAHPINCIFMHCFHK-UHFFFAOYSA-N
MW381.38 g/mol
LogP4.14
Rot. Bonds4

About 6,8-dimethoxy-9-(3-nitrophenyl)-2,3,4,9-tetrahydroxanthen-1-one

6,8-dimethoxy-9-(3-nitrophenyl)-2,3,4,9-tetrahydroxanthen-1-one (PubChem CID 132574975) has the molecular formula C21H19NO6 and a molecular weight of 381.38 g/mol. Its IUPAC name is 6,8-dimethoxy-9-(3-nitrophenyl)-2,3,4,9-tetrahydroxanthen-1-one.

Molecular Properties

Compound Name6,8-dimethoxy-9-(3-nitrophenyl)-2,3,4,9-tetrahydroxanthen-1-one
PubChem CID132574975
Molecular FormulaC21H19NO6
Molecular Weight381.38 g/mol
Exact Mass381.12
IUPAC Name6,8-dimethoxy-9-(3-nitrophenyl)-2,3,4,9-tetrahydroxanthen-1-one
SMILESCOc1cc(OC)c2c(c1)OC1=C(C(=O)CCC1)C2c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H19NO6/c1-26-14-10-17(27-2)21-18(11-14)28-16-8-4-7-15(23)20(16)19(21)12-5-3-6-13(9-12)22(24)25/h3,5-6,9-11,19H,4,7-8H2,1-2H3
InChIKeyAHPINCIFMHCFHK-UHFFFAOYSA-N
XLogP4.14
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 54.14
H-Bond Donors ≤ 50
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

11-amino-12-(3-nitrophenyl)-2,3,4,7,8,9,10,12-octahydrochromeno[2,3-b]quinolin-1-one
CID 102421049
(4R)-1-benzyl-3-methyl-4-(3-nitrophenyl)-4,6,7,8-tetrahydrochromeno[3,2-d]pyrazol-5-one
CID 27878902
(4R)-2-amino-4-(4-methoxyphenyl)-3-nitro-4,6,7,8-tetrahydrochromen-5-one
CID 1089612
ethyl 4-(3-nitrophenyl)-5-oxo-2-[(triphenyl-λ5-phosphanylidene)amino]-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 139226206
(9R)-9-(3-fluorophenyl)-6,8-dimethoxy-3,4,9,10-tetrahydro-2H-acridin-1-one
CID 27881721
5-(3-nitrophenyl)-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 21237263
5-(3-nitrophenyl)-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
CID 51045352
9-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
CID 126084114
9-[2-(2,4-dinitrophenoxy)phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
CID 126083156
2-amino-4-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 3141290
7-(4-nitrophenyl)-7,9,10,11-tetrahydrochromeno[3,2-c]chromene-6,8-dione
CID 57380802
2-methoxy-9,9-dimethyl-12-(4-nitrophenyl)-10,12-dihydro-8H-benzo[a]xanthen-11-one
CID 56964203

Frequently Asked Questions

What is the IUPAC name of 6,8-dimethoxy-9-(3-nitrophenyl)-2,3,4,9-tetrahydroxanthen-1-one?
The IUPAC name of 6,8-dimethoxy-9-(3-nitrophenyl)-2,3,4,9-tetrahydroxanthen-1-one (CID 132574975) is 6,8-dimethoxy-9-(3-nitrophenyl)-2,3,4,9-tetrahydroxanthen-1-one.
What is the SMILES notation for 6,8-dimethoxy-9-(3-nitrophenyl)-2,3,4,9-tetrahydroxanthen-1-one?
The canonical SMILES for 6,8-dimethoxy-9-(3-nitrophenyl)-2,3,4,9-tetrahydroxanthen-1-one is COc1cc(OC)c2c(c1)OC1=C(C(=O)CCC1)C2c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 6,8-dimethoxy-9-(3-nitrophenyl)-2,3,4,9-tetrahydroxanthen-1-one?
The InChIKey is AHPINCIFMHCFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO6/c1-26-14-10-17(27-2)21-18(11-14)28-16-8-4-7-15(23)20(16)19(21)12-5-3-6-13(9-12)22(24)25/h3,5-6,9-11,19H,4,7-8H2,1-2H3.
What are the key properties of 6,8-dimethoxy-9-(3-nitrophenyl)-2,3,4,9-tetrahydroxanthen-1-one?
6,8-dimethoxy-9-(3-nitrophenyl)-2,3,4,9-tetrahydroxanthen-1-one has a molecular weight of 381.38 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dimethoxy-9-(3-nitrophenyl)-2,3,4,9-tetrahydroxanthen-1-one is sourced from PubChem (CID 132574975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).