methyl 2-amino-6-chloro-3-iodobenzoate

C8H7ClINO2 — CID 126738254

IUPACmethyl 2-amino-6-chloro-3-iodobenzoate
SMILESCOC(=O)c1c(Cl)ccc(I)c1N
InChIInChI=1S/C8H7ClINO2/c1-13-8(12)6-4(9)2-3-5(10)7(6)11/h2-3H,11H2,1H3
InChIKeyNFOKAGYNDFRZED-UHFFFAOYSA-N
MW311.51 g/mol
LogP2.31
Rot. Bonds1

About methyl 2-amino-6-chloro-3-iodobenzoate

methyl 2-amino-6-chloro-3-iodobenzoate (PubChem CID 126738254) has the molecular formula C8H7ClINO2 and a molecular weight of 311.51 g/mol. Its IUPAC name is methyl 2-amino-6-chloro-3-iodobenzoate.

Molecular Properties

Compound Namemethyl 2-amino-6-chloro-3-iodobenzoate
PubChem CID126738254
Molecular FormulaC8H7ClINO2
Molecular Weight311.51 g/mol
Exact Mass310.92
IUPAC Namemethyl 2-amino-6-chloro-3-iodobenzoate
SMILESCOC(=O)c1c(Cl)ccc(I)c1N
InChIInChI=1S/C8H7ClINO2/c1-13-8(12)6-4(9)2-3-5(10)7(6)11/h2-3H,11H2,1H3
InChIKeyNFOKAGYNDFRZED-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

methyl 2-amino-6-chlorobenzoate;hydrochloride
CID 84819290
methyl 6-amino-2,3-dichlorobenzoate;hydrochloride
CID 70564288
methyl 4-chloro-2,6-diiodobenzoate
CID 130775245
methyl 6-chloro-3-cyano-2-iodobenzoate
CID 131168778
methyl 2,6-dichloro-3-methoxybenzoate
CID 72942143
6-chloro-3-iodo-2-methoxybenzoyl chloride
CID 171003173
methyl 3,6-dichloro-2-(trifluoromethyl)benzoate
CID 167314115
methyl 3-chloro-6-cyano-2-iodobenzoate
CID 130980799
3-chloro-6-iodobenzene-1,2-diamine
CID 98041765
methyl 4-chloro-2,3-diiodobenzoate
CID 131027106
methyl 5-amino-2-chlorobenzoate
CID 5200412
methyl 2,3-dichloro-4-iodobenzoate
CID 134104394

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-6-chloro-3-iodobenzoate?
The IUPAC name of methyl 2-amino-6-chloro-3-iodobenzoate (CID 126738254) is methyl 2-amino-6-chloro-3-iodobenzoate.
What is the SMILES notation for methyl 2-amino-6-chloro-3-iodobenzoate?
The canonical SMILES for methyl 2-amino-6-chloro-3-iodobenzoate is COC(=O)c1c(Cl)ccc(I)c1N.
What is the InChIKey of methyl 2-amino-6-chloro-3-iodobenzoate?
The InChIKey is NFOKAGYNDFRZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClINO2/c1-13-8(12)6-4(9)2-3-5(10)7(6)11/h2-3H,11H2,1H3.
What are the key properties of methyl 2-amino-6-chloro-3-iodobenzoate?
methyl 2-amino-6-chloro-3-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 2-amino-6-chloro-3-iodobenzoate is sourced from PubChem (CID 126738254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).