2-amino-5-chloro-3-iodo-4-methylbenzoic acid

C8H7ClINO2 — CID 87269500

IUPAC2-amino-5-chloro-3-iodo-4-methylbenzoic acid
SMILESCc1c(Cl)cc(C(=O)O)c(N)c1I
InChIInChI=1S/C8H7ClINO2/c1-3-5(9)2-4(8(12)13)7(11)6(3)10/h2H,11H2,1H3,(H,12,13)
InChIKeyCVLULSZUHLGTFQ-UHFFFAOYSA-N
MW311.51 g/mol
LogP2.53
Rot. Bonds1

About 2-amino-5-chloro-3-iodo-4-methylbenzoic acid

2-amino-5-chloro-3-iodo-4-methylbenzoic acid (PubChem CID 87269500) has the molecular formula C8H7ClINO2 and a molecular weight of 311.51 g/mol. Its IUPAC name is 2-amino-5-chloro-3-iodo-4-methylbenzoic acid.

Molecular Properties

Compound Name2-amino-5-chloro-3-iodo-4-methylbenzoic acid
PubChem CID87269500
Molecular FormulaC8H7ClINO2
Molecular Weight311.51 g/mol
Exact Mass310.92
IUPAC Name2-amino-5-chloro-3-iodo-4-methylbenzoic acid
SMILESCc1c(Cl)cc(C(=O)O)c(N)c1I
InChIInChI=1S/C8H7ClINO2/c1-3-5(9)2-4(8(12)13)7(11)6(3)10/h2H,11H2,1H3,(H,12,13)
InChIKeyCVLULSZUHLGTFQ-UHFFFAOYSA-N
XLogP2.53
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.51
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-chloro-3-iodo-4-methylbenzoic acid?
The IUPAC name of 2-amino-5-chloro-3-iodo-4-methylbenzoic acid (CID 87269500) is 2-amino-5-chloro-3-iodo-4-methylbenzoic acid.
What is the SMILES notation for 2-amino-5-chloro-3-iodo-4-methylbenzoic acid?
The canonical SMILES for 2-amino-5-chloro-3-iodo-4-methylbenzoic acid is Cc1c(Cl)cc(C(=O)O)c(N)c1I.
What is the InChIKey of 2-amino-5-chloro-3-iodo-4-methylbenzoic acid?
The InChIKey is CVLULSZUHLGTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClINO2/c1-3-5(9)2-4(8(12)13)7(11)6(3)10/h2H,11H2,1H3,(H,12,13).
What are the key properties of 2-amino-5-chloro-3-iodo-4-methylbenzoic acid?
2-amino-5-chloro-3-iodo-4-methylbenzoic acid has a molecular weight of 311.51 g/mol, XLogP of 2.53, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-chloro-3-iodo-4-methylbenzoic acid is sourced from PubChem (CID 87269500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).