methyl 4-amino-2-chloro-5-iodobenzoate

C8H7ClINO2 — CID 11839203

IUPACmethyl 4-amino-2-chloro-5-iodobenzoate
SMILESCOC(=O)c1cc(I)c(N)cc1Cl
InChIInChI=1S/C8H7ClINO2/c1-13-8(12)4-2-6(10)7(11)3-5(4)9/h2-3H,11H2,1H3
InChIKeyACKIVQFMUDRNPN-UHFFFAOYSA-N
MW311.51 g/mol
LogP2.31
Rot. Bonds1

About methyl 4-amino-2-chloro-5-iodobenzoate

methyl 4-amino-2-chloro-5-iodobenzoate (PubChem CID 11839203) has the molecular formula C8H7ClINO2 and a molecular weight of 311.51 g/mol. Its IUPAC name is methyl 4-amino-2-chloro-5-iodobenzoate.

Molecular Properties

Compound Namemethyl 4-amino-2-chloro-5-iodobenzoate
PubChem CID11839203
Molecular FormulaC8H7ClINO2
Molecular Weight311.51 g/mol
Exact Mass310.92
IUPAC Namemethyl 4-amino-2-chloro-5-iodobenzoate
SMILESCOC(=O)c1cc(I)c(N)cc1Cl
InChIInChI=1S/C8H7ClINO2/c1-13-8(12)4-2-6(10)7(11)3-5(4)9/h2-3H,11H2,1H3
InChIKeyACKIVQFMUDRNPN-UHFFFAOYSA-N
XLogP2.31
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.51
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 4-amino-6-chlorobenzene-1,3-dicarboxylate
CID 10824163
dimethyl 2-amino-5-iodobenzene-1,4-dicarboxylate
CID 156788042
methyl 2-chloro-4-cyano-5-iodobenzoate
CID 130927091
methyl 5-amino-2-chlorobenzoate
CID 5200412
methyl 2-bromo-4-chloro-5-iodobenzoate
CID 50998206
methyl 5-amino-3-chloro-2-iodobenzoate
CID 68764894
methyl 2-amino-4-bromo-3-chloro-5-iodobenzoate
CID 164903786
methyl 4-amino-2-chloro-5-(3-methoxyprop-1-ynyl)benzoate
CID 90219733
methyl 4-amino-2-chloro-5-(3-methoxypropyl)benzoate
CID 90219737
dimethyl 4,5-diaminobenzene-1,2-dicarboxylate
CID 14574480
methyl 2,4-dichloro-5-hydrazinylbenzoate
CID 57422972
methyl 2-acetamido-4-chloro-5-iodobenzoate
CID 10689426

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-chloro-5-iodobenzoate?
The IUPAC name of methyl 4-amino-2-chloro-5-iodobenzoate (CID 11839203) is methyl 4-amino-2-chloro-5-iodobenzoate.
What is the SMILES notation for methyl 4-amino-2-chloro-5-iodobenzoate?
The canonical SMILES for methyl 4-amino-2-chloro-5-iodobenzoate is COC(=O)c1cc(I)c(N)cc1Cl.
What is the InChIKey of methyl 4-amino-2-chloro-5-iodobenzoate?
The InChIKey is ACKIVQFMUDRNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClINO2/c1-13-8(12)4-2-6(10)7(11)3-5(4)9/h2-3H,11H2,1H3.
What are the key properties of methyl 4-amino-2-chloro-5-iodobenzoate?
methyl 4-amino-2-chloro-5-iodobenzoate has a molecular weight of 311.51 g/mol, XLogP of 2.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-chloro-5-iodobenzoate is sourced from PubChem (CID 11839203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).