3-(4-iodo-2-nitroanilino)benzoic acid

C13H9IN2O4 — CID 66064658

IUPAC3-(4-iodo-2-nitroanilino)benzoic acid
SMILESO=C(O)c1cccc(Nc2ccc(I)cc2[N+](=O)[O-])c1
InChIInChI=1S/C13H9IN2O4/c14-9-4-5-11(12(7-9)16(19)20)15-10-3-1-2-8(6-10)13(17)18/h1-7,15H,(H,17,18)
InChIKeyWLURSNAGULOJGZ-UHFFFAOYSA-N
MW384.13 g/mol
LogP3.64
Rot. Bonds4

About 3-(4-iodo-2-nitroanilino)benzoic acid

3-(4-iodo-2-nitroanilino)benzoic acid (PubChem CID 66064658) has the molecular formula C13H9IN2O4 and a molecular weight of 384.13 g/mol. Its IUPAC name is 3-(4-iodo-2-nitroanilino)benzoic acid.

Molecular Properties

Compound Name3-(4-iodo-2-nitroanilino)benzoic acid
PubChem CID66064658
Molecular FormulaC13H9IN2O4
Molecular Weight384.13 g/mol
Exact Mass383.96
IUPAC Name3-(4-iodo-2-nitroanilino)benzoic acid
SMILESO=C(O)c1cccc(Nc2ccc(I)cc2[N+](=O)[O-])c1
InChIInChI=1S/C13H9IN2O4/c14-9-4-5-11(12(7-9)16(19)20)15-10-3-1-2-8(6-10)13(17)18/h1-7,15H,(H,17,18)
InChIKeyWLURSNAGULOJGZ-UHFFFAOYSA-N
XLogP3.64
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.13
LogP ≤ 53.64
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

3-(5-fluoro-4-iodo-2-nitroanilino)benzoic acid
CID 66088297
4-anilino-3-nitrobenzoic acid
CID 3824366
N-(4-iodo-2-nitrophenyl)benzamide
CID 177460424
4-bromo-N-(3-iodophenyl)-2-nitroaniline
CID 63462185
3-(4-bromo-2-nitroanilino)benzamide
CID 107810089
3-(3-fluoro-2-nitroanilino)benzoic acid
CID 60783255
3-[(3,5-dinitro-4-pyridinyl)amino]benzoic acid
CID 2857963
4-(2,6-dibromoanilino)-3-nitrobenzoic acid
CID 107600877
1-[3-[2-nitro-4-(trifluoromethyl)anilino]phenyl]ethanone
CID 9281459
3-(4-iodo-2-nitrophenyl)sulfanylbenzoic acid
CID 66066635
2-amino-1-[3-(2,4-dinitroanilino)phenyl]ethanone
CID 170860355
3-(2-chloro-4-iodoanilino)-4-nitrobenzoic acid
CID 107607022

Frequently Asked Questions

What is the IUPAC name of 3-(4-iodo-2-nitroanilino)benzoic acid?
The IUPAC name of 3-(4-iodo-2-nitroanilino)benzoic acid (CID 66064658) is 3-(4-iodo-2-nitroanilino)benzoic acid.
What is the SMILES notation for 3-(4-iodo-2-nitroanilino)benzoic acid?
The canonical SMILES for 3-(4-iodo-2-nitroanilino)benzoic acid is O=C(O)c1cccc(Nc2ccc(I)cc2[N+](=O)[O-])c1.
What is the InChIKey of 3-(4-iodo-2-nitroanilino)benzoic acid?
The InChIKey is WLURSNAGULOJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9IN2O4/c14-9-4-5-11(12(7-9)16(19)20)15-10-3-1-2-8(6-10)13(17)18/h1-7,15H,(H,17,18).
What are the key properties of 3-(4-iodo-2-nitroanilino)benzoic acid?
3-(4-iodo-2-nitroanilino)benzoic acid has a molecular weight of 384.13 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-iodo-2-nitroanilino)benzoic acid is sourced from PubChem (CID 66064658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).