3-bromo-4-(2-nitrophenyl)-4-oxobutanoic acid

C10H8BrNO5 — CID 131861330

IUPAC3-bromo-4-(2-nitrophenyl)-4-oxobutanoic acid
SMILESO=C(O)CC(Br)C(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H8BrNO5/c11-7(5-9(13)14)10(15)6-3-1-2-4-8(6)12(16)17/h1-4,7H,5H2,(H,13,14)
InChIKeyDQKDWXHTODUEHN-UHFFFAOYSA-N
MW302.08 g/mol
LogP2.02
Rot. Bonds5

About 3-bromo-4-(2-nitrophenyl)-4-oxobutanoic acid

3-bromo-4-(2-nitrophenyl)-4-oxobutanoic acid (PubChem CID 131861330) has the molecular formula C10H8BrNO5 and a molecular weight of 302.08 g/mol. Its IUPAC name is 3-bromo-4-(2-nitrophenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-bromo-4-(2-nitrophenyl)-4-oxobutanoic acid
PubChem CID131861330
Molecular FormulaC10H8BrNO5
Molecular Weight302.08 g/mol
Exact Mass300.96
IUPAC Name3-bromo-4-(2-nitrophenyl)-4-oxobutanoic acid
SMILESO=C(O)CC(Br)C(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H8BrNO5/c11-7(5-9(13)14)10(15)6-3-1-2-4-8(6)12(16)17/h1-4,7H,5H2,(H,13,14)
InChIKeyDQKDWXHTODUEHN-UHFFFAOYSA-N
XLogP2.02
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.08
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

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CID 19891435
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3-(2-nitrobenzoyl)oxypent-4-enoic acid
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4-methyl-3-(2-nitrobenzoyl)oxypentanoic acid
CID 167613597
1,2-bis(2-nitrophenyl)ethane-1,2-dione
CID 15851155
sodium;hydride;2-nitrobenzoic acid
CID 173210089
N-(2-bromo-2-phenylethyl)-2-nitrobenzamide
CID 114308249
diethyl 2-(2-nitrobenzoyl)propanedioate
CID 5002686
2-bromobenzoic acid;2-nitrobenzoic acid
CID 67658620
2-aminoacetic acid;(2-nitrophenyl)-phenylmethanone
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CID 3809128

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2-nitrophenyl)-4-oxobutanoic acid?
The IUPAC name of 3-bromo-4-(2-nitrophenyl)-4-oxobutanoic acid (CID 131861330) is 3-bromo-4-(2-nitrophenyl)-4-oxobutanoic acid.
What is the SMILES notation for 3-bromo-4-(2-nitrophenyl)-4-oxobutanoic acid?
The canonical SMILES for 3-bromo-4-(2-nitrophenyl)-4-oxobutanoic acid is O=C(O)CC(Br)C(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-bromo-4-(2-nitrophenyl)-4-oxobutanoic acid?
The InChIKey is DQKDWXHTODUEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO5/c11-7(5-9(13)14)10(15)6-3-1-2-4-8(6)12(16)17/h1-4,7H,5H2,(H,13,14).
What are the key properties of 3-bromo-4-(2-nitrophenyl)-4-oxobutanoic acid?
3-bromo-4-(2-nitrophenyl)-4-oxobutanoic acid has a molecular weight of 302.08 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2-nitrophenyl)-4-oxobutanoic acid is sourced from PubChem (CID 131861330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).