2-[(2-iodophenyl)carbamoyl]-6-nitrobenzoic acid

C14H9IN2O5 — CID 3091451

IUPAC2-[(2-iodophenyl)carbamoyl]-6-nitrobenzoic acid
SMILESO=C(Nc1ccccc1I)c1cccc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C14H9IN2O5/c15-9-5-1-2-6-10(9)16-13(18)8-4-3-7-11(17(21)22)12(8)14(19)20/h1-7H,(H,16,18)(H,19,20)
InChIKeyQJGMRYRNUOKKQI-UHFFFAOYSA-N
MW412.14 g/mol
LogP3.15
Rot. Bonds4

About 2-[(2-iodophenyl)carbamoyl]-6-nitrobenzoic acid

2-[(2-iodophenyl)carbamoyl]-6-nitrobenzoic acid (PubChem CID 3091451) has the molecular formula C14H9IN2O5 and a molecular weight of 412.14 g/mol. Its IUPAC name is 2-[(2-iodophenyl)carbamoyl]-6-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(2-iodophenyl)carbamoyl]-6-nitrobenzoic acid
PubChem CID3091451
Molecular FormulaC14H9IN2O5
Molecular Weight412.14 g/mol
Exact Mass411.96
IUPAC Name2-[(2-iodophenyl)carbamoyl]-6-nitrobenzoic acid
SMILESO=C(Nc1ccccc1I)c1cccc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C14H9IN2O5/c15-9-5-1-2-6-10(9)16-13(18)8-4-3-7-11(17(21)22)12(8)14(19)20/h1-7H,(H,16,18)(H,19,20)
InChIKeyQJGMRYRNUOKKQI-UHFFFAOYSA-N
XLogP3.15
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.14
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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

N-(2-iodophenyl)-2-(methylamino)-3-nitrobenzamide
CID 115936457
CID 70569621
CID 70569621
[2-[(2-nitrobenzoyl)amino]phenyl]carbamic acid
CID 69256902
2-nitro-N-[5-[(2-nitrobenzoyl)amino]naphthalen-1-yl]benzamide
CID 15997975
2-[(3-methyl-4-nitrophenyl)carbamoyl]-6-nitrobenzoic acid
CID 4609006
sodium 2-carboxy-3-nitrobenzoate
CID 70569623
2-[(4,5-diphenyl-1,3-thiazol-2-yl)carbamoyl]-6-nitrobenzoic acid
CID 19133212
4-chloro-N-(2-iodophenyl)-3,5-dinitrobenzamide
CID 4629817
2-nitro-6-[(pyridine-4-carbonylamino)carbamoyl]benzoic acid
CID 155548673
2-(2-aminobenzoyl)-6-nitrobenzoic acid
CID 139660057
sodium;hydride;2-methoxycarbonyl-6-nitrobenzoic acid
CID 173336466
sodium;2,6-dinitrobenzoic acid;sulfanide
CID 174749266

Frequently Asked Questions

What is the IUPAC name of 2-[(2-iodophenyl)carbamoyl]-6-nitrobenzoic acid?
The IUPAC name of 2-[(2-iodophenyl)carbamoyl]-6-nitrobenzoic acid (CID 3091451) is 2-[(2-iodophenyl)carbamoyl]-6-nitrobenzoic acid.
What is the SMILES notation for 2-[(2-iodophenyl)carbamoyl]-6-nitrobenzoic acid?
The canonical SMILES for 2-[(2-iodophenyl)carbamoyl]-6-nitrobenzoic acid is O=C(Nc1ccccc1I)c1cccc([N+](=O)[O-])c1C(=O)O.
What is the InChIKey of 2-[(2-iodophenyl)carbamoyl]-6-nitrobenzoic acid?
The InChIKey is QJGMRYRNUOKKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9IN2O5/c15-9-5-1-2-6-10(9)16-13(18)8-4-3-7-11(17(21)22)12(8)14(19)20/h1-7H,(H,16,18)(H,19,20).
What are the key properties of 2-[(2-iodophenyl)carbamoyl]-6-nitrobenzoic acid?
2-[(2-iodophenyl)carbamoyl]-6-nitrobenzoic acid has a molecular weight of 412.14 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-iodophenyl)carbamoyl]-6-nitrobenzoic acid is sourced from PubChem (CID 3091451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).