dimethyl 2-[(2-bromo-4-nitrophenyl)methyl]propanedioate

C12H12BrNO6 — CID 103972427

IUPACdimethyl 2-[(2-bromo-4-nitrophenyl)methyl]propanedioate
SMILESCOC(=O)C(Cc1ccc([N+](=O)[O-])cc1Br)C(=O)OC
InChIInChI=1S/C12H12BrNO6/c1-19-11(15)9(12(16)20-2)5-7-3-4-8(14(17)18)6-10(7)13/h3-4,6,9H,5H2,1-2H3
InChIKeyQIWBJNBUYWKQNM-UHFFFAOYSA-N
MW346.13 g/mol
LogP1.86
Rot. Bonds5

About dimethyl 2-[(2-bromo-4-nitrophenyl)methyl]propanedioate

dimethyl 2-[(2-bromo-4-nitrophenyl)methyl]propanedioate (PubChem CID 103972427) has the molecular formula C12H12BrNO6 and a molecular weight of 346.13 g/mol. Its IUPAC name is dimethyl 2-[(2-bromo-4-nitrophenyl)methyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(2-bromo-4-nitrophenyl)methyl]propanedioate
PubChem CID103972427
Molecular FormulaC12H12BrNO6
Molecular Weight346.13 g/mol
Exact Mass344.98
IUPAC Namedimethyl 2-[(2-bromo-4-nitrophenyl)methyl]propanedioate
SMILESCOC(=O)C(Cc1ccc([N+](=O)[O-])cc1Br)C(=O)OC
InChIInChI=1S/C12H12BrNO6/c1-19-11(15)9(12(16)20-2)5-7-3-4-8(14(17)18)6-10(7)13/h3-4,6,9H,5H2,1-2H3
InChIKeyQIWBJNBUYWKQNM-UHFFFAOYSA-N
XLogP1.86
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.13
LogP ≤ 51.86
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

ethyl 2-bromo-3-(2-bromo-4-nitrophenyl)propanoate
CID 83197630
(2S)-1-(2-bromo-4-nitrophenyl)propan-2-amine
CID 130039906
(2R)-1-(2-bromo-4-nitrophenyl)propan-2-amine
CID 130039432
1-(2-bromo-4-nitrophenyl)-3-methoxy-N-methylpropan-2-amine
CID 55162581
1-(2-bromo-4-nitrophenyl)-2-methylpentan-3-one
CID 63548800
methyl 2-amino-3-(2,4-dinitrophenyl)propanoate
CID 66222638
methyl (2R)-2-amino-3-(2-methoxy-4-nitrophenyl)propanoate
CID 171238011
2-[(2-bromo-4-nitrophenyl)methyl]pentanoic acid
CID 61130078
2-[(2S)-2-amino-3-methoxy-3-oxopropyl]-5-nitrobenzoic acid
CID 171238309
methyl (2R)-2-amino-3-(2-cyano-4-nitrophenyl)propanoate
CID 171238149
N-[(2S)-1-aminopropan-2-yl]-2-(2-bromo-4-nitrophenyl)acetamide
CID 120507435
2-(2-bromo-4-nitrophenyl)-N-(4-methoxybutan-2-yl)acetamide
CID 71972552

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2-bromo-4-nitrophenyl)methyl]propanedioate?
The IUPAC name of dimethyl 2-[(2-bromo-4-nitrophenyl)methyl]propanedioate (CID 103972427) is dimethyl 2-[(2-bromo-4-nitrophenyl)methyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(2-bromo-4-nitrophenyl)methyl]propanedioate?
The canonical SMILES for dimethyl 2-[(2-bromo-4-nitrophenyl)methyl]propanedioate is COC(=O)C(Cc1ccc([N+](=O)[O-])cc1Br)C(=O)OC.
What is the InChIKey of dimethyl 2-[(2-bromo-4-nitrophenyl)methyl]propanedioate?
The InChIKey is QIWBJNBUYWKQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO6/c1-19-11(15)9(12(16)20-2)5-7-3-4-8(14(17)18)6-10(7)13/h3-4,6,9H,5H2,1-2H3.
What are the key properties of dimethyl 2-[(2-bromo-4-nitrophenyl)methyl]propanedioate?
dimethyl 2-[(2-bromo-4-nitrophenyl)methyl]propanedioate has a molecular weight of 346.13 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2-bromo-4-nitrophenyl)methyl]propanedioate is sourced from PubChem (CID 103972427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).