(2-bromo-5-nitrobenzoyl)phosphonic acid

C7H5BrNO6P — CID 19604558

IUPAC(2-bromo-5-nitrobenzoyl)phosphonic acid
SMILESO=C(c1cc([N+](=O)[O-])ccc1Br)P(=O)(O)O
InChIInChI=1S/C7H5BrNO6P/c8-6-2-1-4(9(11)12)3-5(6)7(10)16(13,14)15/h1-3H,(H2,13,14,15)
InChIKeyDNIGZQPBOICZIM-UHFFFAOYSA-N
MW310.00 g/mol
LogP1.68
Rot. Bonds3

About (2-bromo-5-nitrobenzoyl)phosphonic acid

(2-bromo-5-nitrobenzoyl)phosphonic acid (PubChem CID 19604558) has the molecular formula C7H5BrNO6P and a molecular weight of 310.00 g/mol. Its IUPAC name is (2-bromo-5-nitrobenzoyl)phosphonic acid.

Molecular Properties

Compound Name(2-bromo-5-nitrobenzoyl)phosphonic acid
PubChem CID19604558
Molecular FormulaC7H5BrNO6P
Molecular Weight310.00 g/mol
Exact Mass308.90
IUPAC Name(2-bromo-5-nitrobenzoyl)phosphonic acid
SMILESO=C(c1cc([N+](=O)[O-])ccc1Br)P(=O)(O)O
InChIInChI=1S/C7H5BrNO6P/c8-6-2-1-4(9(11)12)3-5(6)7(10)16(13,14)15/h1-3H,(H2,13,14,15)
InChIKeyDNIGZQPBOICZIM-UHFFFAOYSA-N
XLogP1.68
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.00
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-bromo-5-nitro-N-[2-(propylamino)ethyl]benzamide
CID 62657860
(2R)-2-[(2-bromo-5-nitrobenzoyl)amino]propanoic acid
CID 78979087
2-bromo-N-[2-methyl-3-(methylamino)propyl]-5-nitrobenzamide
CID 115302619
2-bromo-N-(2-bromo-4-chlorophenyl)-5-nitrobenzamide
CID 81027167
2-bromo-N-(2,3-dihydroxypropyl)-5-nitrobenzamide
CID 66177095
2-bromo-5-nitro-N-octylbenzamide
CID 115567380
2-bromo-N-[(2R)-1-hydroxybutan-2-yl]-5-nitrobenzamide
CID 94056788
3-[(2-bromo-5-nitrobenzoyl)amino]-3-methylbutanoic acid
CID 64671855
2-bromo-N-(4-cyanobutyl)-5-nitrobenzamide
CID 63284303
2-bromo-5-nitro-N-(1,2-oxazol-3-yl)benzamide
CID 62904187
2-bromo-N-(2-bromo-6-fluorophenyl)-5-nitrobenzamide
CID 103741282
2-bromo-5-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide
CID 55153172

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-nitrobenzoyl)phosphonic acid?
The IUPAC name of (2-bromo-5-nitrobenzoyl)phosphonic acid (CID 19604558) is (2-bromo-5-nitrobenzoyl)phosphonic acid.
What is the SMILES notation for (2-bromo-5-nitrobenzoyl)phosphonic acid?
The canonical SMILES for (2-bromo-5-nitrobenzoyl)phosphonic acid is O=C(c1cc([N+](=O)[O-])ccc1Br)P(=O)(O)O.
What is the InChIKey of (2-bromo-5-nitrobenzoyl)phosphonic acid?
The InChIKey is DNIGZQPBOICZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrNO6P/c8-6-2-1-4(9(11)12)3-5(6)7(10)16(13,14)15/h1-3H,(H2,13,14,15).
What are the key properties of (2-bromo-5-nitrobenzoyl)phosphonic acid?
(2-bromo-5-nitrobenzoyl)phosphonic acid has a molecular weight of 310.00 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-nitrobenzoyl)phosphonic acid is sourced from PubChem (CID 19604558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).