4-(5-bromo-2-iodoanilino)-3-methylbenzoic acid

C14H11BrINO2 — CID 114260464

IUPAC4-(5-bromo-2-iodoanilino)-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1Nc1cc(Br)ccc1I
InChIInChI=1S/C14H11BrINO2/c1-8-6-9(14(18)19)2-5-12(8)17-13-7-10(15)3-4-11(13)16/h2-7,17H,1H3,(H,18,19)
InChIKeyNTAMWEQSTJSWOU-UHFFFAOYSA-N
MW432.06 g/mol
LogP4.80
Rot. Bonds3

About 4-(5-bromo-2-iodoanilino)-3-methylbenzoic acid

4-(5-bromo-2-iodoanilino)-3-methylbenzoic acid (PubChem CID 114260464) has the molecular formula C14H11BrINO2 and a molecular weight of 432.06 g/mol. Its IUPAC name is 4-(5-bromo-2-iodoanilino)-3-methylbenzoic acid.

Molecular Properties

Compound Name4-(5-bromo-2-iodoanilino)-3-methylbenzoic acid
PubChem CID114260464
Molecular FormulaC14H11BrINO2
Molecular Weight432.06 g/mol
Exact Mass430.90
IUPAC Name4-(5-bromo-2-iodoanilino)-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1Nc1cc(Br)ccc1I
InChIInChI=1S/C14H11BrINO2/c1-8-6-9(14(18)19)2-5-12(8)17-13-7-10(15)3-4-11(13)16/h2-7,17H,1H3,(H,18,19)
InChIKeyNTAMWEQSTJSWOU-UHFFFAOYSA-N
XLogP4.80
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.06
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-(4-bromo-2-fluoroanilino)-3-methylbenzoic acid
CID 55224143
4-(2,4-dimethylanilino)-3-methylbenzoic acid
CID 55225092
4-(3-bromo-4-methylanilino)-3-methylbenzoic acid
CID 63537209
4-(4-cyanoanilino)-3-methylbenzoic acid
CID 63212717
4-[(5-bromopyridine-2-carbonyl)amino]-3-methylbenzoic acid
CID 62959114
4-[(5-bromo-2-methoxybenzoyl)amino]-3-methylbenzoic acid
CID 28671790
4-(3,4-dimethylanilino)-3-methylbenzoic acid
CID 63538637
4-(2,5-difluoroanilino)-3-methylbenzoic acid
CID 63212505
N-(4-bromo-2-methylphenyl)-3,4-dimethylbenzamide
CID 789005
4-[1-(4-bromo-2-fluorophenyl)ethylamino]-3-methylbenzoic acid
CID 82963526
3-methyl-4-[(4-methylbenzoyl)amino]benzoic acid
CID 16777399
4-(2,6-dichloroanilino)-3-methylbenzoic acid
CID 65498818

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-iodoanilino)-3-methylbenzoic acid?
The IUPAC name of 4-(5-bromo-2-iodoanilino)-3-methylbenzoic acid (CID 114260464) is 4-(5-bromo-2-iodoanilino)-3-methylbenzoic acid.
What is the SMILES notation for 4-(5-bromo-2-iodoanilino)-3-methylbenzoic acid?
The canonical SMILES for 4-(5-bromo-2-iodoanilino)-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1Nc1cc(Br)ccc1I.
What is the InChIKey of 4-(5-bromo-2-iodoanilino)-3-methylbenzoic acid?
The InChIKey is NTAMWEQSTJSWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrINO2/c1-8-6-9(14(18)19)2-5-12(8)17-13-7-10(15)3-4-11(13)16/h2-7,17H,1H3,(H,18,19).
What are the key properties of 4-(5-bromo-2-iodoanilino)-3-methylbenzoic acid?
4-(5-bromo-2-iodoanilino)-3-methylbenzoic acid has a molecular weight of 432.06 g/mol, XLogP of 4.80, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-iodoanilino)-3-methylbenzoic acid is sourced from PubChem (CID 114260464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).