2-chloro-N-[4-(hydroxymethyl)-1,3-dihydroisochromen-4-yl]acetamide

C12H14ClNO3 — CID 122622134

IUPAC2-chloro-N-[4-(hydroxymethyl)-1,3-dihydroisochromen-4-yl]acetamide
SMILESO=C(CCl)NC1(CO)COCc2ccccc21
InChIInChI=1S/C12H14ClNO3/c13-5-11(16)14-12(7-15)8-17-6-9-3-1-2-4-10(9)12/h1-4,15H,5-8H2,(H,14,16)
InChIKeyQSATVQIQUWMDKH-UHFFFAOYSA-N
MW255.70 g/mol
LogP0.76
Rot. Bonds3

About 2-chloro-N-[4-(hydroxymethyl)-1,3-dihydroisochromen-4-yl]acetamide

2-chloro-N-[4-(hydroxymethyl)-1,3-dihydroisochromen-4-yl]acetamide (PubChem CID 122622134) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is 2-chloro-N-[4-(hydroxymethyl)-1,3-dihydroisochromen-4-yl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[4-(hydroxymethyl)-1,3-dihydroisochromen-4-yl]acetamide
PubChem CID122622134
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Name2-chloro-N-[4-(hydroxymethyl)-1,3-dihydroisochromen-4-yl]acetamide
SMILESO=C(CCl)NC1(CO)COCc2ccccc21
InChIInChI=1S/C12H14ClNO3/c13-5-11(16)14-12(7-15)8-17-6-9-3-1-2-4-10(9)12/h1-4,15H,5-8H2,(H,14,16)
InChIKeyQSATVQIQUWMDKH-UHFFFAOYSA-N
XLogP0.76
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-(hydroxymethyl)-1,3-dihydroisochromen-4-yl]acetamide?
The IUPAC name of 2-chloro-N-[4-(hydroxymethyl)-1,3-dihydroisochromen-4-yl]acetamide (CID 122622134) is 2-chloro-N-[4-(hydroxymethyl)-1,3-dihydroisochromen-4-yl]acetamide.
What is the SMILES notation for 2-chloro-N-[4-(hydroxymethyl)-1,3-dihydroisochromen-4-yl]acetamide?
The canonical SMILES for 2-chloro-N-[4-(hydroxymethyl)-1,3-dihydroisochromen-4-yl]acetamide is O=C(CCl)NC1(CO)COCc2ccccc21.
What is the InChIKey of 2-chloro-N-[4-(hydroxymethyl)-1,3-dihydroisochromen-4-yl]acetamide?
The InChIKey is QSATVQIQUWMDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c13-5-11(16)14-12(7-15)8-17-6-9-3-1-2-4-10(9)12/h1-4,15H,5-8H2,(H,14,16).
What are the key properties of 2-chloro-N-[4-(hydroxymethyl)-1,3-dihydroisochromen-4-yl]acetamide?
2-chloro-N-[4-(hydroxymethyl)-1,3-dihydroisochromen-4-yl]acetamide has a molecular weight of 255.70 g/mol, XLogP of 0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-(hydroxymethyl)-1,3-dihydroisochromen-4-yl]acetamide is sourced from PubChem (CID 122622134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).