dimethyl 2-(bromomethyl)-2-(4-nitrophenyl)-5-oxofuran-3,4-dicarboxylate

C15H12BrNO8 — CID 53309816

IUPACdimethyl 2-(bromomethyl)-2-(4-nitrophenyl)-5-oxofuran-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(CBr)(c2ccc([N+](=O)[O-])cc2)OC1=O
InChIInChI=1S/C15H12BrNO8/c1-23-12(18)10-11(14(20)24-2)15(7-16,25-13(10)19)8-3-5-9(6-4-8)17(21)22/h3-6H,7H2,1-2H3
InChIKeyQJTJFQYBNGUVQN-UHFFFAOYSA-N
MW414.16 g/mol
LogP1.38
Rot. Bonds5

About dimethyl 2-(bromomethyl)-2-(4-nitrophenyl)-5-oxofuran-3,4-dicarboxylate

dimethyl 2-(bromomethyl)-2-(4-nitrophenyl)-5-oxofuran-3,4-dicarboxylate (PubChem CID 53309816) has the molecular formula C15H12BrNO8 and a molecular weight of 414.16 g/mol. Its IUPAC name is dimethyl 2-(bromomethyl)-2-(4-nitrophenyl)-5-oxofuran-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(bromomethyl)-2-(4-nitrophenyl)-5-oxofuran-3,4-dicarboxylate
PubChem CID53309816
Molecular FormulaC15H12BrNO8
Molecular Weight414.16 g/mol
Exact Mass412.97
IUPAC Namedimethyl 2-(bromomethyl)-2-(4-nitrophenyl)-5-oxofuran-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(CBr)(c2ccc([N+](=O)[O-])cc2)OC1=O
InChIInChI=1S/C15H12BrNO8/c1-23-12(18)10-11(14(20)24-2)15(7-16,25-13(10)19)8-3-5-9(6-4-8)17(21)22/h3-6H,7H2,1-2H3
InChIKeyQJTJFQYBNGUVQN-UHFFFAOYSA-N
XLogP1.38
TPSA122.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.16
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', '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

ethane;methyl 3-nitrobenzoate
CID 166455377
methyl 2-[2-(4-nitrophenyl)acetyl]benzoate
CID 71393749
methyl 4-(4-nitrobenzoyl)benzoate
CID 596153
methyl 2-(bromomethyl)-4-(4-nitrophenyl)benzoate
CID 67305902
cis-methyl (1S,2S)-2-(4-nitrophenyl)-1,2-diphenylcyclopropane-1-carboxylate
CID 101031531
dimethyl 1-(4-nitrophenyl)-4,5-dioxopyrrole-2,3-dicarboxylate
CID 135053191
methyl 2-ethyl-5-nitrobenzoate
CID 54220219
(2S,3S)-2,3-bis(4-nitrophenyl)oxirane-2,3-dicarboxylic acid
CID 87672796
dimethyl 5'-cyclohexylimino-2,7-dinitrospiro[fluorene-9,2'-furan]-3',4'-dicarboxylate
CID 11706302
methyl 5-acetyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 10640153
N-(2-methoxyethyl)-1-(4-nitrophenyl)cyclopropane-1-carboxamide
CID 100788996
1,3-dinitrobenzene;methyl benzoate
CID 174443884

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(bromomethyl)-2-(4-nitrophenyl)-5-oxofuran-3,4-dicarboxylate?
The IUPAC name of dimethyl 2-(bromomethyl)-2-(4-nitrophenyl)-5-oxofuran-3,4-dicarboxylate (CID 53309816) is dimethyl 2-(bromomethyl)-2-(4-nitrophenyl)-5-oxofuran-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-(bromomethyl)-2-(4-nitrophenyl)-5-oxofuran-3,4-dicarboxylate?
The canonical SMILES for dimethyl 2-(bromomethyl)-2-(4-nitrophenyl)-5-oxofuran-3,4-dicarboxylate is COC(=O)C1=C(C(=O)OC)C(CBr)(c2ccc([N+](=O)[O-])cc2)OC1=O.
What is the InChIKey of dimethyl 2-(bromomethyl)-2-(4-nitrophenyl)-5-oxofuran-3,4-dicarboxylate?
The InChIKey is QJTJFQYBNGUVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO8/c1-23-12(18)10-11(14(20)24-2)15(7-16,25-13(10)19)8-3-5-9(6-4-8)17(21)22/h3-6H,7H2,1-2H3.
What are the key properties of dimethyl 2-(bromomethyl)-2-(4-nitrophenyl)-5-oxofuran-3,4-dicarboxylate?
dimethyl 2-(bromomethyl)-2-(4-nitrophenyl)-5-oxofuran-3,4-dicarboxylate has a molecular weight of 414.16 g/mol, XLogP of 1.38, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(bromomethyl)-2-(4-nitrophenyl)-5-oxofuran-3,4-dicarboxylate is sourced from PubChem (CID 53309816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).