5-(hydroxymethyl)-3,4-dihydroisochromen-1-one

C10H10O3 — CID 23725722

IUPAC5-(hydroxymethyl)-3,4-dihydroisochromen-1-one
SMILESO=C1OCCc2c(CO)cccc21
InChIInChI=1S/C10H10O3/c11-6-7-2-1-3-9-8(7)4-5-13-10(9)12/h1-3,11H,4-6H2
InChIKeyDNNSYXUCMMUSNY-UHFFFAOYSA-N
MW178.19 g/mol
LogP0.89
Rot. Bonds1

About 5-(hydroxymethyl)-3,4-dihydroisochromen-1-one

5-(hydroxymethyl)-3,4-dihydroisochromen-1-one (PubChem CID 23725722) has the molecular formula C10H10O3 and a molecular weight of 178.19 g/mol. Its IUPAC name is 5-(hydroxymethyl)-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name5-(hydroxymethyl)-3,4-dihydroisochromen-1-one
PubChem CID23725722
Molecular FormulaC10H10O3
Molecular Weight178.19 g/mol
Exact Mass178.06
IUPAC Name5-(hydroxymethyl)-3,4-dihydroisochromen-1-one
SMILESO=C1OCCc2c(CO)cccc21
InChIInChI=1S/C10H10O3/c11-6-7-2-1-3-9-8(7)4-5-13-10(9)12/h1-3,11H,4-6H2
InChIKeyDNNSYXUCMMUSNY-UHFFFAOYSA-N
XLogP0.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Monobutyl phthalate
CID 8575
Monobenzyl phthalate
CID 31736
Monoethyl phthalate
CID 75318
Naphthalic anhydride
CID 6693
Monoisobutyl phthalate
CID 92272
Ethyl 2-methylbenzoate
CID 66598
Diethyl isophthalate
CID 12491
peri-Naphthalide
CID 223824
Diallyl isophthalate
CID 66183
2,3-Dimethylbenzoic acid
CID 11782
1,4-dihydro-3H-2-benzopyran-3-one
CID 78092
Mono-n-pentyl phthalate
CID 90531

Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-3,4-dihydroisochromen-1-one?
The IUPAC name of 5-(hydroxymethyl)-3,4-dihydroisochromen-1-one (CID 23725722) is 5-(hydroxymethyl)-3,4-dihydroisochromen-1-one.
What is the SMILES notation for 5-(hydroxymethyl)-3,4-dihydroisochromen-1-one?
The canonical SMILES for 5-(hydroxymethyl)-3,4-dihydroisochromen-1-one is O=C1OCCc2c(CO)cccc21.
What is the InChIKey of 5-(hydroxymethyl)-3,4-dihydroisochromen-1-one?
The InChIKey is DNNSYXUCMMUSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3/c11-6-7-2-1-3-9-8(7)4-5-13-10(9)12/h1-3,11H,4-6H2.
What are the key properties of 5-(hydroxymethyl)-3,4-dihydroisochromen-1-one?
5-(hydroxymethyl)-3,4-dihydroisochromen-1-one has a molecular weight of 178.19 g/mol, XLogP of 0.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 23725722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).