(4-nitrophenyl)methyl 9,10-dioxoanthracene-1-carboxylate

C22H13NO6 — CID 7969782

IUPAC(4-nitrophenyl)methyl 9,10-dioxoanthracene-1-carboxylate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)c1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H13NO6/c24-20-15-4-1-2-5-16(15)21(25)19-17(20)6-3-7-18(19)22(26)29-12-13-8-10-14(11-9-13)23(27)28/h1-11H,12H2
InChIKeyXBFXTDDMXXTRRH-UHFFFAOYSA-N
MW387.35 g/mol
LogP3.73
Rot. Bonds4

About (4-nitrophenyl)methyl 9,10-dioxoanthracene-1-carboxylate

(4-nitrophenyl)methyl 9,10-dioxoanthracene-1-carboxylate (PubChem CID 7969782) has the molecular formula C22H13NO6 and a molecular weight of 387.35 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 9,10-dioxoanthracene-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 9,10-dioxoanthracene-1-carboxylate
PubChem CID7969782
Molecular FormulaC22H13NO6
Molecular Weight387.35 g/mol
Exact Mass387.07
IUPAC Name(4-nitrophenyl)methyl 9,10-dioxoanthracene-1-carboxylate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)c1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H13NO6/c24-20-15-4-1-2-5-16(15)21(25)19-17(20)6-3-7-18(19)22(26)29-12-13-8-10-14(11-9-13)23(27)28/h1-11H,12H2
InChIKeyXBFXTDDMXXTRRH-UHFFFAOYSA-N
XLogP3.73
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.35
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', '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

bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 88636598
(4-methylsulfanylphenyl)methyl 9,10-dioxoanthracene-1-carboxylate
CID 7694423
benzyl 9-oxofluorene-4-carboxylate
CID 21241008
(4-bromophenyl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 3468193
(4-methylphenyl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 7694425
[2-(3-nitroanilino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 3648997
(4-nitrophenyl)methyl 2-benzoylbenzoate
CID 4601461
(4-nitrophenyl)methyl 2-(trifluoromethyl)benzoate
CID 2363210
(4-nitrophenyl)methyl 2-(phenylcarbamoyl)benzoate
CID 122605255
(4-nitrophenyl)methyl 3-methoxy-2-methylbenzoate
CID 140966954
(4-nitrophenyl)methyl 2-piperidin-1-ylsulfonylbenzoate
CID 7806929
ethyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 12756415

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 9,10-dioxoanthracene-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl 9,10-dioxoanthracene-1-carboxylate (CID 7969782) is (4-nitrophenyl)methyl 9,10-dioxoanthracene-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl 9,10-dioxoanthracene-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl 9,10-dioxoanthracene-1-carboxylate is O=C(OCc1ccc([N+](=O)[O-])cc1)c1cccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of (4-nitrophenyl)methyl 9,10-dioxoanthracene-1-carboxylate?
The InChIKey is XBFXTDDMXXTRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13NO6/c24-20-15-4-1-2-5-16(15)21(25)19-17(20)6-3-7-18(19)22(26)29-12-13-8-10-14(11-9-13)23(27)28/h1-11H,12H2.
What are the key properties of (4-nitrophenyl)methyl 9,10-dioxoanthracene-1-carboxylate?
(4-nitrophenyl)methyl 9,10-dioxoanthracene-1-carboxylate has a molecular weight of 387.35 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 9,10-dioxoanthracene-1-carboxylate is sourced from PubChem (CID 7969782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).