2-[(4-chloro-3-nitrobenzoyl)amino]-5-iodobenzoic acid

C14H8ClIN2O5 — CID 45345771

IUPAC2-[(4-chloro-3-nitrobenzoyl)amino]-5-iodobenzoic acid
SMILESO=C(Nc1ccc(I)cc1C(=O)O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C14H8ClIN2O5/c15-10-3-1-7(5-12(10)18(22)23)13(19)17-11-4-2-8(16)6-9(11)14(20)21/h1-6H,(H,17,19)(H,20,21)
InChIKeyGGFGBJZGUQJCMX-UHFFFAOYSA-N
MW446.58 g/mol
LogP3.80
Rot. Bonds4

About 2-[(4-chloro-3-nitrobenzoyl)amino]-5-iodobenzoic acid

2-[(4-chloro-3-nitrobenzoyl)amino]-5-iodobenzoic acid (PubChem CID 45345771) has the molecular formula C14H8ClIN2O5 and a molecular weight of 446.58 g/mol. Its IUPAC name is 2-[(4-chloro-3-nitrobenzoyl)amino]-5-iodobenzoic acid.

Molecular Properties

Compound Name2-[(4-chloro-3-nitrobenzoyl)amino]-5-iodobenzoic acid
PubChem CID45345771
Molecular FormulaC14H8ClIN2O5
Molecular Weight446.58 g/mol
Exact Mass445.92
IUPAC Name2-[(4-chloro-3-nitrobenzoyl)amino]-5-iodobenzoic acid
SMILESO=C(Nc1ccc(I)cc1C(=O)O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C14H8ClIN2O5/c15-10-3-1-7(5-12(10)18(22)23)13(19)17-11-4-2-8(16)6-9(11)14(20)21/h1-6H,(H,17,19)(H,20,21)
InChIKeyGGFGBJZGUQJCMX-UHFFFAOYSA-N
XLogP3.80
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 53.80
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

4-chloro-N-[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3385281
N-(4-chloro-3-nitrophenyl)-4-iodobenzamide
CID 1340842
5-chloro-2-[(4-methyl-3-nitrobenzoyl)amino]benzoic acid
CID 45433922
4-chloro-N-(2-chloro-5-methylphenyl)-3-nitrobenzamide
CID 102504215
N-(5-bromo-2-chlorophenyl)-4-chloro-3-nitrobenzamide
CID 62908558
N-(2-chloro-4-iodophenyl)-3-fluoro-4-nitrobenzamide
CID 62680232
3-chloro-N-(4-chloro-3-nitrophenyl)-4-iodobenzamide
CID 103221361
2-[(2-chloro-5-hydroxybenzoyl)amino]-5-iodobenzoic acid
CID 106500272
4-chloro-N-(4-methoxy-2-nitrophenyl)-3-nitrobenzamide
CID 3101370
4-[2-[(4-chloro-3-nitrobenzoyl)amino]phenoxy]phthalic acid
CID 18506214
4-chloro-N-[4-chloro-2-(trifluoromethyl)phenyl]-3-nitrobenzamide
CID 1336327
2,4-dichloro-5-[(4-methyl-3-nitrobenzoyl)amino]benzoic acid
CID 28671342

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-nitrobenzoyl)amino]-5-iodobenzoic acid?
The IUPAC name of 2-[(4-chloro-3-nitrobenzoyl)amino]-5-iodobenzoic acid (CID 45345771) is 2-[(4-chloro-3-nitrobenzoyl)amino]-5-iodobenzoic acid.
What is the SMILES notation for 2-[(4-chloro-3-nitrobenzoyl)amino]-5-iodobenzoic acid?
The canonical SMILES for 2-[(4-chloro-3-nitrobenzoyl)amino]-5-iodobenzoic acid is O=C(Nc1ccc(I)cc1C(=O)O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[(4-chloro-3-nitrobenzoyl)amino]-5-iodobenzoic acid?
The InChIKey is GGFGBJZGUQJCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClIN2O5/c15-10-3-1-7(5-12(10)18(22)23)13(19)17-11-4-2-8(16)6-9(11)14(20)21/h1-6H,(H,17,19)(H,20,21).
What are the key properties of 2-[(4-chloro-3-nitrobenzoyl)amino]-5-iodobenzoic acid?
2-[(4-chloro-3-nitrobenzoyl)amino]-5-iodobenzoic acid has a molecular weight of 446.58 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-nitrobenzoyl)amino]-5-iodobenzoic acid is sourced from PubChem (CID 45345771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).