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

C14H8ClIN2O5 — CID 86629720

IUPAC2-[chloro-(3-nitrobenzoyl)amino]-5-iodobenzoic acid
SMILESO=C(O)c1cc(I)ccc1N(Cl)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H8ClIN2O5/c15-17(12-5-4-9(16)7-11(12)14(20)21)13(19)8-2-1-3-10(6-8)18(22)23/h1-7H,(H,20,21)
InChIKeyCHMYAWXQSVQXQM-UHFFFAOYSA-N
MW446.58 g/mol
LogP3.70
Rot. Bonds4

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

2-[chloro-(3-nitrobenzoyl)amino]-5-iodobenzoic acid (PubChem CID 86629720) has the molecular formula C14H8ClIN2O5 and a molecular weight of 446.58 g/mol. Its IUPAC name is 2-[chloro-(3-nitrobenzoyl)amino]-5-iodobenzoic acid.

Molecular Properties

Compound Name2-[chloro-(3-nitrobenzoyl)amino]-5-iodobenzoic acid
PubChem CID86629720
Molecular FormulaC14H8ClIN2O5
Molecular Weight446.58 g/mol
Exact Mass445.92
IUPAC Name2-[chloro-(3-nitrobenzoyl)amino]-5-iodobenzoic acid
SMILESO=C(O)c1cc(I)ccc1N(Cl)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H8ClIN2O5/c15-17(12-5-4-9(16)7-11(12)14(20)21)13(19)8-2-1-3-10(6-8)18(22)23/h1-7H,(H,20,21)
InChIKeyCHMYAWXQSVQXQM-UHFFFAOYSA-N
XLogP3.70
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', '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-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-3-nitrobenzamide
CID 43595788
2-[carboxymethyl-(3-nitrobenzoyl)amino]acetic acid
CID 63651373
3-nitrobenzoyl iodide
CID 87511250
2-[(4-acetylphenyl)-(3-nitrobenzoyl)carbamoyl]benzoic acid
CID 171978473
4-(3-nitrobenzoyl)benzoic acid
CID 803392
N-(4-cyanophenyl)-N-methyl-3-nitrobenzamide
CID 62983456
N,N-dimethyl-2-(3-nitrophenyl)-2-oxoacetamide
CID 146170231
benzamide;3-nitrobenzoic acid
CID 139144379
1-(3-nitrophenyl)ethenol
CID 12600881
N,N-bis(2-amino-2-oxoethyl)-3-nitrobenzamide
CID 20505193
N-tert-butyl-3-nitrobenzohydrazide
CID 134113421
N-methyl-3-nitro-N-pyrimidin-5-ylbenzamide
CID 69180461

Frequently Asked Questions

What is the IUPAC name of 2-[chloro-(3-nitrobenzoyl)amino]-5-iodobenzoic acid?
The IUPAC name of 2-[chloro-(3-nitrobenzoyl)amino]-5-iodobenzoic acid (CID 86629720) is 2-[chloro-(3-nitrobenzoyl)amino]-5-iodobenzoic acid.
What is the SMILES notation for 2-[chloro-(3-nitrobenzoyl)amino]-5-iodobenzoic acid?
The canonical SMILES for 2-[chloro-(3-nitrobenzoyl)amino]-5-iodobenzoic acid is O=C(O)c1cc(I)ccc1N(Cl)C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[chloro-(3-nitrobenzoyl)amino]-5-iodobenzoic acid?
The InChIKey is CHMYAWXQSVQXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClIN2O5/c15-17(12-5-4-9(16)7-11(12)14(20)21)13(19)8-2-1-3-10(6-8)18(22)23/h1-7H,(H,20,21).
What are the key properties of 2-[chloro-(3-nitrobenzoyl)amino]-5-iodobenzoic acid?
2-[chloro-(3-nitrobenzoyl)amino]-5-iodobenzoic acid has a molecular weight of 446.58 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(3-nitrobenzoyl)amino]-5-iodobenzoic acid is sourced from PubChem (CID 86629720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).