methyl 2-(cyclopropylmethoxy)-5-iodobenzoate

C12H13IO3 — CID 59193408

IUPACmethyl 2-(cyclopropylmethoxy)-5-iodobenzoate
SMILESCOC(=O)c1cc(I)ccc1OCC1CC1
InChIInChI=1S/C12H13IO3/c1-15-12(14)10-6-9(13)4-5-11(10)16-7-8-2-3-8/h4-6,8H,2-3,7H2,1H3
InChIKeyLDXKSXFKMLMZJZ-UHFFFAOYSA-N
MW332.14 g/mol
LogP2.87
Rot. Bonds4

About methyl 2-(cyclopropylmethoxy)-5-iodobenzoate

methyl 2-(cyclopropylmethoxy)-5-iodobenzoate (PubChem CID 59193408) has the molecular formula C12H13IO3 and a molecular weight of 332.14 g/mol. Its IUPAC name is methyl 2-(cyclopropylmethoxy)-5-iodobenzoate.

Molecular Properties

Compound Namemethyl 2-(cyclopropylmethoxy)-5-iodobenzoate
PubChem CID59193408
Molecular FormulaC12H13IO3
Molecular Weight332.14 g/mol
Exact Mass331.99
IUPAC Namemethyl 2-(cyclopropylmethoxy)-5-iodobenzoate
SMILESCOC(=O)c1cc(I)ccc1OCC1CC1
InChIInChI=1S/C12H13IO3/c1-15-12(14)10-6-9(13)4-5-11(10)16-7-8-2-3-8/h4-6,8H,2-3,7H2,1H3
InChIKeyLDXKSXFKMLMZJZ-UHFFFAOYSA-N
XLogP2.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.14
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-iodo-2-propoxybenzoate
CID 69136629
methyl 2-(3-bromopropoxy)-5-iodobenzoate
CID 89053252
methyl 2-[(4-fluorophenyl)methoxy]-5-iodobenzoate
CID 67106887
methyl 5-chlorosulfonyl-2-(oxan-4-ylmethoxy)benzoate
CID 135352785
methyl 5-[(6-iodo-4-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate
CID 155021883
methyl 2-(azetidin-3-ylmethoxy)-5-nitrobenzoate
CID 138857363
methyl 2-[(3,4-difluorophenyl)methoxy]-5-iodobenzoate
CID 72698508
methyl 2-[[3-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]cyclobutyl]methoxy]-5-iodobenzoate
CID 138459059
methyl 3-(cyclopropylmethoxy)-4-ethylbenzoate
CID 123922954
methyl 3-(cyclohexylmethoxy)-4-iodobenzoate
CID 162393023
methyl 2-[[(3S)-pyrrolidin-3-yl]methoxy]benzoate
CID 86320528
methyl 5-bromo-4-(cyclopropylmethoxy)-2-fluorobenzoate
CID 122623725

Frequently Asked Questions

What is the IUPAC name of methyl 2-(cyclopropylmethoxy)-5-iodobenzoate?
The IUPAC name of methyl 2-(cyclopropylmethoxy)-5-iodobenzoate (CID 59193408) is methyl 2-(cyclopropylmethoxy)-5-iodobenzoate.
What is the SMILES notation for methyl 2-(cyclopropylmethoxy)-5-iodobenzoate?
The canonical SMILES for methyl 2-(cyclopropylmethoxy)-5-iodobenzoate is COC(=O)c1cc(I)ccc1OCC1CC1.
What is the InChIKey of methyl 2-(cyclopropylmethoxy)-5-iodobenzoate?
The InChIKey is LDXKSXFKMLMZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IO3/c1-15-12(14)10-6-9(13)4-5-11(10)16-7-8-2-3-8/h4-6,8H,2-3,7H2,1H3.
What are the key properties of methyl 2-(cyclopropylmethoxy)-5-iodobenzoate?
methyl 2-(cyclopropylmethoxy)-5-iodobenzoate has a molecular weight of 332.14 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyclopropylmethoxy)-5-iodobenzoate is sourced from PubChem (CID 59193408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).