(4-bromophenyl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate

C22H12BrNO6 — CID 3468193

IUPAC(4-bromophenyl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
SMILESO=C1c2ccccc2C(=O)c2c1ccc(C(=O)OCc1ccc(Br)cc1)c2[N+](=O)[O-]
InChIInChI=1S/C22H12BrNO6/c23-13-7-5-12(6-8-13)11-30-22(27)17-10-9-16-18(19(17)24(28)29)21(26)15-4-2-1-3-14(15)20(16)25/h1-10H,11H2
InChIKeyQLNYQSFCVPUEMS-UHFFFAOYSA-N
MW466.24 g/mol
LogP4.49
Rot. Bonds4

About (4-bromophenyl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate

(4-bromophenyl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate (PubChem CID 3468193) has the molecular formula C22H12BrNO6 and a molecular weight of 466.24 g/mol. Its IUPAC name is (4-bromophenyl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Name(4-bromophenyl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
PubChem CID3468193
Molecular FormulaC22H12BrNO6
Molecular Weight466.24 g/mol
Exact Mass464.98
IUPAC Name(4-bromophenyl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
SMILESO=C1c2ccccc2C(=O)c2c1ccc(C(=O)OCc1ccc(Br)cc1)c2[N+](=O)[O-]
InChIInChI=1S/C22H12BrNO6/c23-13-7-5-12(6-8-13)11-30-22(27)17-10-9-16-18(19(17)24(28)29)21(26)15-4-2-1-3-14(15)20(16)25/h1-10H,11H2
InChIKeyQLNYQSFCVPUEMS-UHFFFAOYSA-N
XLogP4.49
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.24
LogP ≤ 54.49
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

(4-methylphenyl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 7694425
ethyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 12756415
(4,6-diamino-1,3,5-triazin-2-yl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 55390026
(4-nitrophenyl)methyl 9,10-dioxoanthracene-1-carboxylate
CID 7969782
[2-(2-bromoanilino)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 3638858
1-nitro-N'-(1-nitro-9,10-dioxoanthracene-2-carbonyl)-9,10-dioxoanthracene-2-carbohydrazide
CID 6115087
2-(3,5-dimethylphenoxy)ethyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 46805477
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 4192753
[2-(2-methoxyethylamino)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 7694426
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 55313361
[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 46828623
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 55313384

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of (4-bromophenyl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate (CID 3468193) is (4-bromophenyl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for (4-bromophenyl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for (4-bromophenyl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate is O=C1c2ccccc2C(=O)c2c1ccc(C(=O)OCc1ccc(Br)cc1)c2[N+](=O)[O-].
What is the InChIKey of (4-bromophenyl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is QLNYQSFCVPUEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12BrNO6/c23-13-7-5-12(6-8-13)11-30-22(27)17-10-9-16-18(19(17)24(28)29)21(26)15-4-2-1-3-14(15)20(16)25/h1-10H,11H2.
What are the key properties of (4-bromophenyl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate?
(4-bromophenyl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 466.24 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 3468193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).