prop-2-enyl N-(4-chloro-3-methoxy-1-oxoisochromen-7-yl)carbamate

C14H12ClNO5 — CID 71524726

IUPACprop-2-enyl N-(4-chloro-3-methoxy-1-oxoisochromen-7-yl)carbamate
SMILESC=CCOC(=O)Nc1ccc2c(Cl)c(OC)oc(=O)c2c1
InChIInChI=1S/C14H12ClNO5/c1-3-6-20-14(18)16-8-4-5-9-10(7-8)12(17)21-13(19-2)11(9)15/h3-5,7H,1,6H2,2H3,(H,16,18)
InChIKeyIKNWFJFSSIYODB-UHFFFAOYSA-N
MW309.71 g/mol
LogP3.19
Rot. Bonds4

About prop-2-enyl N-(4-chloro-3-methoxy-1-oxoisochromen-7-yl)carbamate

prop-2-enyl N-(4-chloro-3-methoxy-1-oxoisochromen-7-yl)carbamate (PubChem CID 71524726) has the molecular formula C14H12ClNO5 and a molecular weight of 309.71 g/mol. Its IUPAC name is prop-2-enyl N-(4-chloro-3-methoxy-1-oxoisochromen-7-yl)carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-(4-chloro-3-methoxy-1-oxoisochromen-7-yl)carbamate
PubChem CID71524726
Molecular FormulaC14H12ClNO5
Molecular Weight309.71 g/mol
Exact Mass309.04
IUPAC Nameprop-2-enyl N-(4-chloro-3-methoxy-1-oxoisochromen-7-yl)carbamate
SMILESC=CCOC(=O)Nc1ccc2c(Cl)c(OC)oc(=O)c2c1
InChIInChI=1S/C14H12ClNO5/c1-3-6-20-14(18)16-8-4-5-9-10(7-8)12(17)21-13(19-2)11(9)15/h3-5,7H,1,6H2,2H3,(H,16,18)
InChIKeyIKNWFJFSSIYODB-UHFFFAOYSA-N
XLogP3.19
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.71
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-(4-chloro-3-methoxy-1-oxoisochromen-7-yl)carbamate?
The IUPAC name of prop-2-enyl N-(4-chloro-3-methoxy-1-oxoisochromen-7-yl)carbamate (CID 71524726) is prop-2-enyl N-(4-chloro-3-methoxy-1-oxoisochromen-7-yl)carbamate.
What is the SMILES notation for prop-2-enyl N-(4-chloro-3-methoxy-1-oxoisochromen-7-yl)carbamate?
The canonical SMILES for prop-2-enyl N-(4-chloro-3-methoxy-1-oxoisochromen-7-yl)carbamate is C=CCOC(=O)Nc1ccc2c(Cl)c(OC)oc(=O)c2c1.
What is the InChIKey of prop-2-enyl N-(4-chloro-3-methoxy-1-oxoisochromen-7-yl)carbamate?
The InChIKey is IKNWFJFSSIYODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO5/c1-3-6-20-14(18)16-8-4-5-9-10(7-8)12(17)21-13(19-2)11(9)15/h3-5,7H,1,6H2,2H3,(H,16,18).
What are the key properties of prop-2-enyl N-(4-chloro-3-methoxy-1-oxoisochromen-7-yl)carbamate?
prop-2-enyl N-(4-chloro-3-methoxy-1-oxoisochromen-7-yl)carbamate has a molecular weight of 309.71 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-(4-chloro-3-methoxy-1-oxoisochromen-7-yl)carbamate is sourced from PubChem (CID 71524726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).