1-bromo-2-nitrobenzene;diethyl propanedioate

C13H16BrNO6 — CID 174829030

IUPAC1-bromo-2-nitrobenzene;diethyl propanedioate
SMILESCCOC(=O)CC(=O)OCC.O=[N+]([O-])c1ccccc1Br
InChIInChI=1S/C7H12O4.C6H4BrNO2/c1-3-10-6(8)5-7(9)11-4-2;7-5-3-1-2-4-6(5)8(9)10/h3-5H2,1-2H3;1-4H
InChIKeyGNMAEWGMLPJPAX-UHFFFAOYSA-N
MW362.18 g/mol
LogP2.86
Rot. Bonds5

About 1-bromo-2-nitrobenzene;diethyl propanedioate

1-bromo-2-nitrobenzene;diethyl propanedioate (PubChem CID 174829030) has the molecular formula C13H16BrNO6 and a molecular weight of 362.18 g/mol. Its IUPAC name is 1-bromo-2-nitrobenzene;diethyl propanedioate.

Molecular Properties

Compound Name1-bromo-2-nitrobenzene;diethyl propanedioate
PubChem CID174829030
Molecular FormulaC13H16BrNO6
Molecular Weight362.18 g/mol
Exact Mass361.02
IUPAC Name1-bromo-2-nitrobenzene;diethyl propanedioate
SMILESCCOC(=O)CC(=O)OCC.O=[N+]([O-])c1ccccc1Br
InChIInChI=1S/C7H12O4.C6H4BrNO2/c1-3-10-6(8)5-7(9)11-4-2;7-5-3-1-2-4-6(5)8(9)10/h3-5H2,1-2H3;1-4H
InChIKeyGNMAEWGMLPJPAX-UHFFFAOYSA-N
XLogP2.86
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.18
LogP ≤ 52.86
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-(2-bromo-6-nitroanilino)acetate
CID 176550415
1-bromo-2-nitrobenzene;propan-2-one
CID 46911798
1-bromo-2-nitrobenzene;ethane
CID 91072043
1-bromo-2-nitrobenzene
CID 158366116
ethyl (3S)-3-amino-3-(2-nitrophenyl)propanoate
CID 171217838
ethyl 2-(2,6-dinitroanilino)acetate
CID 14002039
ethyl 2-(2,3-dibromo-6-nitrophenyl)acetate
CID 171006447
ethyl 3-(2-fluoro-6-nitrophenyl)-3-oxopropanoate
CID 162356660
ethyl 2-(4,5-dibromo-2-nitrophenyl)acetate
CID 171006397
diethyl 2-[(2-bromo-6-nitrophenyl)methylidene]propanedioate
CID 167510740
ethyl N-(2-nitrobenzoyl)carbamate
CID 154155950
ethyl 2-(3-bromo-8-nitroquinolin-4-yl)acetate
CID 19592526

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-nitrobenzene;diethyl propanedioate?
The IUPAC name of 1-bromo-2-nitrobenzene;diethyl propanedioate (CID 174829030) is 1-bromo-2-nitrobenzene;diethyl propanedioate.
What is the SMILES notation for 1-bromo-2-nitrobenzene;diethyl propanedioate?
The canonical SMILES for 1-bromo-2-nitrobenzene;diethyl propanedioate is CCOC(=O)CC(=O)OCC.O=[N+]([O-])c1ccccc1Br.
What is the InChIKey of 1-bromo-2-nitrobenzene;diethyl propanedioate?
The InChIKey is GNMAEWGMLPJPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4.C6H4BrNO2/c1-3-10-6(8)5-7(9)11-4-2;7-5-3-1-2-4-6(5)8(9)10/h3-5H2,1-2H3;1-4H.
What are the key properties of 1-bromo-2-nitrobenzene;diethyl propanedioate?
1-bromo-2-nitrobenzene;diethyl propanedioate has a molecular weight of 362.18 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-nitrobenzene;diethyl propanedioate is sourced from PubChem (CID 174829030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).