bis(4-nitrophenyl) 2,9-dioxochromeno[6,7-g]chromene-3,8-dicarboxylate

C30H14N2O12 — CID 100934969

IUPACbis(4-nitrophenyl) 2,9-dioxochromeno[6,7-g]chromene-3,8-dicarboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)c1cc2cc3cc4cc(C(=O)Oc5ccc([N+](=O)[O-])cc5)c(=O)oc4cc3cc2oc1=O
InChIInChI=1S/C30H14N2O12/c33-27(41-21-5-1-19(2-6-21)31(37)38)23-11-17-9-15-10-18-12-24(28(34)42-22-7-3-20(4-8-22)32(39)40)30(36)44-26(18)14-16(15)13-25(17)43-29(23)35/h1-14H
InChIKeyQGVJDZRTGGGOTR-UHFFFAOYSA-N
MW594.44 g/mol
LogP5.31
Rot. Bonds6

About bis(4-nitrophenyl) 2,9-dioxochromeno[6,7-g]chromene-3,8-dicarboxylate

bis(4-nitrophenyl) 2,9-dioxochromeno[6,7-g]chromene-3,8-dicarboxylate (PubChem CID 100934969) has the molecular formula C30H14N2O12 and a molecular weight of 594.44 g/mol. Its IUPAC name is bis(4-nitrophenyl) 2,9-dioxochromeno[6,7-g]chromene-3,8-dicarboxylate.

Molecular Properties

Compound Namebis(4-nitrophenyl) 2,9-dioxochromeno[6,7-g]chromene-3,8-dicarboxylate
PubChem CID100934969
Molecular FormulaC30H14N2O12
Molecular Weight594.44 g/mol
Exact Mass594.05
IUPAC Namebis(4-nitrophenyl) 2,9-dioxochromeno[6,7-g]chromene-3,8-dicarboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)c1cc2cc3cc4cc(C(=O)Oc5ccc([N+](=O)[O-])cc5)c(=O)oc4cc3cc2oc1=O
InChIInChI=1S/C30H14N2O12/c33-27(41-21-5-1-19(2-6-21)31(37)38)23-11-17-9-15-10-18-12-24(28(34)42-22-7-3-20(4-8-22)32(39)40)30(36)44-26(18)14-16(15)13-25(17)43-29(23)35/h1-14H
InChIKeyQGVJDZRTGGGOTR-UHFFFAOYSA-N
XLogP5.31
TPSA199.30 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500594.44
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 7-nitro-2-oxochromene-3-carboxylate
CID 3027556
(3-carbamoyl-2-oxochromen-7-yl) 2-(4-nitrophenoxy)acetate
CID 19186849
6-nitro-2-oxochromene-3-carbonyl chloride
CID 12764546
[2-(4-methoxyphenyl)-2-oxoethyl] 6-nitro-2-oxochromene-3-carboxylate
CID 16645467
(4-nitrophenyl) 5-chloro-1-benzofuran-2-carboxylate
CID 9138825
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 6-nitro-2-oxochromene-3-carboxylate
CID 40840411
(4-methoxycarbonylphenyl) 6-methoxy-2-oxochromene-3-carboxylate
CID 19207230
(4-nitrophenyl) 2-bromobenzoate
CID 532492
1-O-(4-nitrophenyl) 2-O-phosphanyl benzene-1,2-dicarboxylate
CID 174914751
phenyl 7-hydroxy-6-methoxy-2-oxochromene-3-carboxylate
CID 129041798
7-methoxy-N'-[2-(4-nitrophenyl)acetyl]-2-oxochromene-3-carbohydrazide
CID 5262575
6-bromo-3-(4-nitrophenoxy)chromen-2-one
CID 10642367

Frequently Asked Questions

What is the IUPAC name of bis(4-nitrophenyl) 2,9-dioxochromeno[6,7-g]chromene-3,8-dicarboxylate?
The IUPAC name of bis(4-nitrophenyl) 2,9-dioxochromeno[6,7-g]chromene-3,8-dicarboxylate (CID 100934969) is bis(4-nitrophenyl) 2,9-dioxochromeno[6,7-g]chromene-3,8-dicarboxylate.
What is the SMILES notation for bis(4-nitrophenyl) 2,9-dioxochromeno[6,7-g]chromene-3,8-dicarboxylate?
The canonical SMILES for bis(4-nitrophenyl) 2,9-dioxochromeno[6,7-g]chromene-3,8-dicarboxylate is O=C(Oc1ccc([N+](=O)[O-])cc1)c1cc2cc3cc4cc(C(=O)Oc5ccc([N+](=O)[O-])cc5)c(=O)oc4cc3cc2oc1=O.
What is the InChIKey of bis(4-nitrophenyl) 2,9-dioxochromeno[6,7-g]chromene-3,8-dicarboxylate?
The InChIKey is QGVJDZRTGGGOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H14N2O12/c33-27(41-21-5-1-19(2-6-21)31(37)38)23-11-17-9-15-10-18-12-24(28(34)42-22-7-3-20(4-8-22)32(39)40)30(36)44-26(18)14-16(15)13-25(17)43-29(23)35/h1-14H.
What are the key properties of bis(4-nitrophenyl) 2,9-dioxochromeno[6,7-g]chromene-3,8-dicarboxylate?
bis(4-nitrophenyl) 2,9-dioxochromeno[6,7-g]chromene-3,8-dicarboxylate has a molecular weight of 594.44 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-nitrophenyl) 2,9-dioxochromeno[6,7-g]chromene-3,8-dicarboxylate is sourced from PubChem (CID 100934969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).