2-[(3,5-dibromo-2-pyridinyl)-(3-nitrobenzoyl)carbamoyl]benzoic acid

C20H11Br2N3O6 — CID 1034767

IUPAC2-[(3,5-dibromo-2-pyridinyl)-(3-nitrobenzoyl)carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)N(C(=O)c1cccc([N+](=O)[O-])c1)c1ncc(Br)cc1Br
InChIInChI=1S/C20H11Br2N3O6/c21-12-9-16(22)17(23-10-12)24(18(26)11-4-3-5-13(8-11)25(30)31)19(27)14-6-1-2-7-15(14)20(28)29/h1-10H,(H,28,29)
InChIKeySZIGIWLJSHYXMA-UHFFFAOYSA-N
MW549.13 g/mol
LogP4.70
Rot. Bonds5

About 2-[(3,5-dibromo-2-pyridinyl)-(3-nitrobenzoyl)carbamoyl]benzoic acid

2-[(3,5-dibromo-2-pyridinyl)-(3-nitrobenzoyl)carbamoyl]benzoic acid (PubChem CID 1034767) has the molecular formula C20H11Br2N3O6 and a molecular weight of 549.13 g/mol. Its IUPAC name is 2-[(3,5-dibromo-2-pyridinyl)-(3-nitrobenzoyl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[(3,5-dibromo-2-pyridinyl)-(3-nitrobenzoyl)carbamoyl]benzoic acid
PubChem CID1034767
Molecular FormulaC20H11Br2N3O6
Molecular Weight549.13 g/mol
Exact Mass546.90
IUPAC Name2-[(3,5-dibromo-2-pyridinyl)-(3-nitrobenzoyl)carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)N(C(=O)c1cccc([N+](=O)[O-])c1)c1ncc(Br)cc1Br
InChIInChI=1S/C20H11Br2N3O6/c21-12-9-16(22)17(23-10-12)24(18(26)11-4-3-5-13(8-11)25(30)31)19(27)14-6-1-2-7-15(14)20(28)29/h1-10H,(H,28,29)
InChIKeySZIGIWLJSHYXMA-UHFFFAOYSA-N
XLogP4.70
TPSA130.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.13
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-acetylphenyl)-(3-nitrobenzoyl)carbamoyl]benzoic acid
CID 171978473
2-[(3,5-dibromo-2-pyridinyl)-(4-methyl-3-nitrophenyl)sulfonylcarbamoyl]benzoic acid
CID 171978474
N-(3,5-dibromo-2-pyridinyl)-3-nitrobenzamide
CID 1099233
2-bromo-N'-(3-nitrobenzoyl)benzohydrazide
CID 3817940
2-[2-(3-nitrophenyl)-2-oxoethoxy]benzoic acid
CID 23765422
benzoyl bromide;1,3-dinitrobenzene
CID 174634067
4-(3-nitrobenzoyl)-2-phenylpyrimidine-5-carboxylic acid
CID 10450464
N-(benzenesulfonyl)-3-nitrobenzohydrazide
CID 53437533
2-[carboxymethyl-(3-nitrobenzoyl)amino]acetic acid
CID 63651373
2-[chloro-(3-nitrobenzoyl)amino]-5-iodobenzoic acid
CID 86629720
1-(3-nitrophenyl)ethenol
CID 12600881
benzamide;3-nitrobenzoic acid
CID 139144379

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dibromo-2-pyridinyl)-(3-nitrobenzoyl)carbamoyl]benzoic acid?
The IUPAC name of 2-[(3,5-dibromo-2-pyridinyl)-(3-nitrobenzoyl)carbamoyl]benzoic acid (CID 1034767) is 2-[(3,5-dibromo-2-pyridinyl)-(3-nitrobenzoyl)carbamoyl]benzoic acid.
What is the SMILES notation for 2-[(3,5-dibromo-2-pyridinyl)-(3-nitrobenzoyl)carbamoyl]benzoic acid?
The canonical SMILES for 2-[(3,5-dibromo-2-pyridinyl)-(3-nitrobenzoyl)carbamoyl]benzoic acid is O=C(O)c1ccccc1C(=O)N(C(=O)c1cccc([N+](=O)[O-])c1)c1ncc(Br)cc1Br.
What is the InChIKey of 2-[(3,5-dibromo-2-pyridinyl)-(3-nitrobenzoyl)carbamoyl]benzoic acid?
The InChIKey is SZIGIWLJSHYXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11Br2N3O6/c21-12-9-16(22)17(23-10-12)24(18(26)11-4-3-5-13(8-11)25(30)31)19(27)14-6-1-2-7-15(14)20(28)29/h1-10H,(H,28,29).
What are the key properties of 2-[(3,5-dibromo-2-pyridinyl)-(3-nitrobenzoyl)carbamoyl]benzoic acid?
2-[(3,5-dibromo-2-pyridinyl)-(3-nitrobenzoyl)carbamoyl]benzoic acid has a molecular weight of 549.13 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dibromo-2-pyridinyl)-(3-nitrobenzoyl)carbamoyl]benzoic acid is sourced from PubChem (CID 1034767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).