methyl 4-(2,3-dihydroxypropylamino)-3-iodobenzoate

C11H14INO4 — CID 168597515

IUPACmethyl 4-(2,3-dihydroxypropylamino)-3-iodobenzoate
SMILESCOC(=O)c1ccc(NCC(O)CO)c(I)c1
InChIInChI=1S/C11H14INO4/c1-17-11(16)7-2-3-10(9(12)4-7)13-5-8(15)6-14/h2-4,8,13-15H,5-6H2,1H3
InChIKeyORHDPPZPRWAZQC-UHFFFAOYSA-N
MW351.14 g/mol
LogP0.84
Rot. Bonds5

About methyl 4-(2,3-dihydroxypropylamino)-3-iodobenzoate

methyl 4-(2,3-dihydroxypropylamino)-3-iodobenzoate (PubChem CID 168597515) has the molecular formula C11H14INO4 and a molecular weight of 351.14 g/mol. Its IUPAC name is methyl 4-(2,3-dihydroxypropylamino)-3-iodobenzoate.

Molecular Properties

Compound Namemethyl 4-(2,3-dihydroxypropylamino)-3-iodobenzoate
PubChem CID168597515
Molecular FormulaC11H14INO4
Molecular Weight351.14 g/mol
Exact Mass351.00
IUPAC Namemethyl 4-(2,3-dihydroxypropylamino)-3-iodobenzoate
SMILESCOC(=O)c1ccc(NCC(O)CO)c(I)c1
InChIInChI=1S/C11H14INO4/c1-17-11(16)7-2-3-10(9(12)4-7)13-5-8(15)6-14/h2-4,8,13-15H,5-6H2,1H3
InChIKeyORHDPPZPRWAZQC-UHFFFAOYSA-N
XLogP0.84
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.14
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2,3-dihydroxypropylamino)-3-methoxyphenyl]ethanone
CID 168597111
diethyl 4-(2,3-dihydroxypropylamino)benzene-1,3-dicarboxylate
CID 168594671
methyl 3-(2,3-dihydroxypropylamino)-5-fluoro-4-methoxybenzoate
CID 168594828
3-(2-iodo-4-methoxycarbonylanilino)-3-oxopropanoic acid
CID 142435905
methyl benzoate;propane-1,2,3-triol
CID 141209730
methyl 3-(2,3-dihydroxypropylamino)-6-fluoro-2-methylbenzoate
CID 168594543
methyl 4-[(3-chloro-2-hydroxypropyl)amino]-3-(diethylamino)benzoate
CID 168637047
methyl 4-(4-benzoylpiperazin-1-yl)-3-(2,3-dihydroxypropylamino)benzoate
CID 168595587
methyl 3-iodo-4-(2-iodo-4-methoxycarbonylphenyl)benzoate
CID 11375867
2,3-dihydroxypropyl 3-(2,3-dihydroxypropylamino)-4-propoxybenzoate
CID 168594330
methyl 3-(2,3-dihydroxypropylamino)-2-hydroxybenzoate
CID 168597109
methyl 6-(2,3-dihydroxypropoxy)naphthalene-2-carboxylate
CID 67087010

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,3-dihydroxypropylamino)-3-iodobenzoate?
The IUPAC name of methyl 4-(2,3-dihydroxypropylamino)-3-iodobenzoate (CID 168597515) is methyl 4-(2,3-dihydroxypropylamino)-3-iodobenzoate.
What is the SMILES notation for methyl 4-(2,3-dihydroxypropylamino)-3-iodobenzoate?
The canonical SMILES for methyl 4-(2,3-dihydroxypropylamino)-3-iodobenzoate is COC(=O)c1ccc(NCC(O)CO)c(I)c1.
What is the InChIKey of methyl 4-(2,3-dihydroxypropylamino)-3-iodobenzoate?
The InChIKey is ORHDPPZPRWAZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14INO4/c1-17-11(16)7-2-3-10(9(12)4-7)13-5-8(15)6-14/h2-4,8,13-15H,5-6H2,1H3.
What are the key properties of methyl 4-(2,3-dihydroxypropylamino)-3-iodobenzoate?
methyl 4-(2,3-dihydroxypropylamino)-3-iodobenzoate has a molecular weight of 351.14 g/mol, XLogP of 0.84, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,3-dihydroxypropylamino)-3-iodobenzoate is sourced from PubChem (CID 168597515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).