2-(1-bromo-2-oxopropyl)-5-nitrobenzoic acid

C10H8BrNO5 — CID 170837330

IUPAC2-(1-bromo-2-oxopropyl)-5-nitrobenzoic acid
SMILESCC(=O)C(Br)c1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C10H8BrNO5/c1-5(13)9(11)7-3-2-6(12(16)17)4-8(7)10(14)15/h2-4,9H,1H3,(H,14,15)
InChIKeyWMTQRZAMSPFKTA-UHFFFAOYSA-N
MW302.08 g/mol
LogP2.32
Rot. Bonds4

About 2-(1-bromo-2-oxopropyl)-5-nitrobenzoic acid

2-(1-bromo-2-oxopropyl)-5-nitrobenzoic acid (PubChem CID 170837330) has the molecular formula C10H8BrNO5 and a molecular weight of 302.08 g/mol. Its IUPAC name is 2-(1-bromo-2-oxopropyl)-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-(1-bromo-2-oxopropyl)-5-nitrobenzoic acid
PubChem CID170837330
Molecular FormulaC10H8BrNO5
Molecular Weight302.08 g/mol
Exact Mass300.96
IUPAC Name2-(1-bromo-2-oxopropyl)-5-nitrobenzoic acid
SMILESCC(=O)C(Br)c1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C10H8BrNO5/c1-5(13)9(11)7-3-2-6(12(16)17)4-8(7)10(14)15/h2-4,9H,1H3,(H,14,15)
InChIKeyWMTQRZAMSPFKTA-UHFFFAOYSA-N
XLogP2.32
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.08
LogP ≤ 52.32
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

1-bromo-1-(2-iodo-4-nitrophenyl)propan-2-one
CID 131279922
1-bromo-1-[2-(difluoromethoxy)-4-nitrophenyl]propan-2-one
CID 134615676
2-acetyloxy-5-nitrobenzoic acid
CID 5211294
bis(4-nitrophthalic acid);zirconium
CID 5176883
2-(4-acetamido-1,2-dihydroxybutyl)-5-nitrobenzoic acid
CID 171883966
2-methoxy-5-nitrobenzoic acid;zinc
CID 67791241
2-(2-carboxy-5-nitrophenyl)propanedioic acid
CID 10707057
2-(1-bromo-2-oxopropyl)-4-methylbenzoic acid
CID 131421398
CID 161054765
CID 161054765
2-iodo-5-nitrobenzoic acid
CID 3848745
ethane;2-hydroxy-4-nitrobenzoic acid
CID 143615987
2-[(2-carboxy-5-nitrophenyl)disulfanyl]-4-nitrobenzoic acid
CID 22227745

Frequently Asked Questions

What is the IUPAC name of 2-(1-bromo-2-oxopropyl)-5-nitrobenzoic acid?
The IUPAC name of 2-(1-bromo-2-oxopropyl)-5-nitrobenzoic acid (CID 170837330) is 2-(1-bromo-2-oxopropyl)-5-nitrobenzoic acid.
What is the SMILES notation for 2-(1-bromo-2-oxopropyl)-5-nitrobenzoic acid?
The canonical SMILES for 2-(1-bromo-2-oxopropyl)-5-nitrobenzoic acid is CC(=O)C(Br)c1ccc([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 2-(1-bromo-2-oxopropyl)-5-nitrobenzoic acid?
The InChIKey is WMTQRZAMSPFKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO5/c1-5(13)9(11)7-3-2-6(12(16)17)4-8(7)10(14)15/h2-4,9H,1H3,(H,14,15).
What are the key properties of 2-(1-bromo-2-oxopropyl)-5-nitrobenzoic acid?
2-(1-bromo-2-oxopropyl)-5-nitrobenzoic acid has a molecular weight of 302.08 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromo-2-oxopropyl)-5-nitrobenzoic acid is sourced from PubChem (CID 170837330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).