propan-2-yl N-(3-chloro-1,4-dioxonaphthalen-2-yl)carbamate

C14H12ClNO4 — CID 15889934

IUPACpropan-2-yl N-(3-chloro-1,4-dioxonaphthalen-2-yl)carbamate
SMILESCC(C)OC(=O)NC1=C(Cl)C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H12ClNO4/c1-7(2)20-14(19)16-11-10(15)12(17)8-5-3-4-6-9(8)13(11)18/h3-7H,1-2H3,(H,16,19)
InChIKeyARGBSTGFNRFMJY-UHFFFAOYSA-N
MW293.71 g/mol
LogP2.65
Rot. Bonds2

About propan-2-yl N-(3-chloro-1,4-dioxonaphthalen-2-yl)carbamate

propan-2-yl N-(3-chloro-1,4-dioxonaphthalen-2-yl)carbamate (PubChem CID 15889934) has the molecular formula C14H12ClNO4 and a molecular weight of 293.71 g/mol. Its IUPAC name is propan-2-yl N-(3-chloro-1,4-dioxonaphthalen-2-yl)carbamate.

Molecular Properties

Compound Namepropan-2-yl N-(3-chloro-1,4-dioxonaphthalen-2-yl)carbamate
PubChem CID15889934
Molecular FormulaC14H12ClNO4
Molecular Weight293.71 g/mol
Exact Mass293.05
IUPAC Namepropan-2-yl N-(3-chloro-1,4-dioxonaphthalen-2-yl)carbamate
SMILESCC(C)OC(=O)NC1=C(Cl)C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H12ClNO4/c1-7(2)20-14(19)16-11-10(15)12(17)8-5-3-4-6-9(8)13(11)18/h3-7H,1-2H3,(H,16,19)
InChIKeyARGBSTGFNRFMJY-UHFFFAOYSA-N
XLogP2.65
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.71
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-(3-chloro-1,4-dioxonaphthalen-2-yl)carbamate?
The IUPAC name of propan-2-yl N-(3-chloro-1,4-dioxonaphthalen-2-yl)carbamate (CID 15889934) is propan-2-yl N-(3-chloro-1,4-dioxonaphthalen-2-yl)carbamate.
What is the SMILES notation for propan-2-yl N-(3-chloro-1,4-dioxonaphthalen-2-yl)carbamate?
The canonical SMILES for propan-2-yl N-(3-chloro-1,4-dioxonaphthalen-2-yl)carbamate is CC(C)OC(=O)NC1=C(Cl)C(=O)c2ccccc2C1=O.
What is the InChIKey of propan-2-yl N-(3-chloro-1,4-dioxonaphthalen-2-yl)carbamate?
The InChIKey is ARGBSTGFNRFMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO4/c1-7(2)20-14(19)16-11-10(15)12(17)8-5-3-4-6-9(8)13(11)18/h3-7H,1-2H3,(H,16,19).
What are the key properties of propan-2-yl N-(3-chloro-1,4-dioxonaphthalen-2-yl)carbamate?
propan-2-yl N-(3-chloro-1,4-dioxonaphthalen-2-yl)carbamate has a molecular weight of 293.71 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-(3-chloro-1,4-dioxonaphthalen-2-yl)carbamate is sourced from PubChem (CID 15889934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).