dimethyl 2-(3-bromo-4-nitrophenyl)propanedioate

C11H10BrNO6 — CID 59771304

IUPACdimethyl 2-(3-bromo-4-nitrophenyl)propanedioate
SMILESCOC(=O)C(C(=O)OC)c1ccc([N+](=O)[O-])c(Br)c1
InChIInChI=1S/C11H10BrNO6/c1-18-10(14)9(11(15)19-2)6-3-4-8(13(16)17)7(12)5-6/h3-5,9H,1-2H3
InChIKeyDUJQCBJZFSFPTK-UHFFFAOYSA-N
MW332.11 g/mol
LogP1.79
Rot. Bonds4

About dimethyl 2-(3-bromo-4-nitrophenyl)propanedioate

dimethyl 2-(3-bromo-4-nitrophenyl)propanedioate (PubChem CID 59771304) has the molecular formula C11H10BrNO6 and a molecular weight of 332.11 g/mol. Its IUPAC name is dimethyl 2-(3-bromo-4-nitrophenyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(3-bromo-4-nitrophenyl)propanedioate
PubChem CID59771304
Molecular FormulaC11H10BrNO6
Molecular Weight332.11 g/mol
Exact Mass330.97
IUPAC Namedimethyl 2-(3-bromo-4-nitrophenyl)propanedioate
SMILESCOC(=O)C(C(=O)OC)c1ccc([N+](=O)[O-])c(Br)c1
InChIInChI=1S/C11H10BrNO6/c1-18-10(14)9(11(15)19-2)6-3-4-8(13(16)17)7(12)5-6/h3-5,9H,1-2H3
InChIKeyDUJQCBJZFSFPTK-UHFFFAOYSA-N
XLogP1.79
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.11
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

1-O-ethyl 3-O-methyl 2-(3-methoxy-4-nitrophenyl)propanedioate
CID 168846436
methyl 2-[3-(methylamino)-4-nitrophenyl]-3-oxobutanoate
CID 134307322
dimethyl 2-(4-nitrophenyl)propanedioate
CID 2764303
dimethyl 2-(5-bromo-4-chloro-2-nitrophenyl)propanedioate
CID 170351423
methyl 2-(3-methoxy-4-nitrophenyl)propanoate
CID 119092971
3-O-tert-butyl 1-O-methyl 2-(5-bromo-2-nitrophenyl)propanedioate
CID 171586563
2-amino-N-(3-bromo-4-nitrophenyl)-3-methoxypropanamide
CID 82864686
dimethyl 2-(2,4-dinitrophenyl)propanedioate
CID 3744583
methyl 2-(3-acetyl-4-nitrophenyl)propanoate
CID 57255171
methyl 3-(3-amino-4-nitrophenyl)-2,3-dihydroxypropanoate
CID 171864446
(2S)-2-amino-N-(3-bromo-4-nitrophenyl)propanamide
CID 82864467
methyl 2-(4-nitrophenyl)-3-oxobutanoate
CID 70847712

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(3-bromo-4-nitrophenyl)propanedioate?
The IUPAC name of dimethyl 2-(3-bromo-4-nitrophenyl)propanedioate (CID 59771304) is dimethyl 2-(3-bromo-4-nitrophenyl)propanedioate.
What is the SMILES notation for dimethyl 2-(3-bromo-4-nitrophenyl)propanedioate?
The canonical SMILES for dimethyl 2-(3-bromo-4-nitrophenyl)propanedioate is COC(=O)C(C(=O)OC)c1ccc([N+](=O)[O-])c(Br)c1.
What is the InChIKey of dimethyl 2-(3-bromo-4-nitrophenyl)propanedioate?
The InChIKey is DUJQCBJZFSFPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO6/c1-18-10(14)9(11(15)19-2)6-3-4-8(13(16)17)7(12)5-6/h3-5,9H,1-2H3.
What are the key properties of dimethyl 2-(3-bromo-4-nitrophenyl)propanedioate?
dimethyl 2-(3-bromo-4-nitrophenyl)propanedioate has a molecular weight of 332.11 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(3-bromo-4-nitrophenyl)propanedioate is sourced from PubChem (CID 59771304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).