methyl N-(4-chloro-3,6-dioxocyclohexa-1,4-dien-1-yl)carbamate

C8H6ClNO4 — CID 130011633

IUPACmethyl N-(4-chloro-3,6-dioxocyclohexa-1,4-dien-1-yl)carbamate
SMILESCOC(=O)NC1=CC(=O)C(Cl)=CC1=O
InChIInChI=1S/C8H6ClNO4/c1-14-8(13)10-5-3-6(11)4(9)2-7(5)12/h2-3H,1H3,(H,10,13)
InChIKeyUXVYOPWMIUHPBB-UHFFFAOYSA-N
MW215.59 g/mol
LogP0.50
Rot. Bonds1

About methyl N-(4-chloro-3,6-dioxocyclohexa-1,4-dien-1-yl)carbamate

methyl N-(4-chloro-3,6-dioxocyclohexa-1,4-dien-1-yl)carbamate (PubChem CID 130011633) has the molecular formula C8H6ClNO4 and a molecular weight of 215.59 g/mol. Its IUPAC name is methyl N-(4-chloro-3,6-dioxocyclohexa-1,4-dien-1-yl)carbamate.

Molecular Properties

Compound Namemethyl N-(4-chloro-3,6-dioxocyclohexa-1,4-dien-1-yl)carbamate
PubChem CID130011633
Molecular FormulaC8H6ClNO4
Molecular Weight215.59 g/mol
Exact Mass215.00
IUPAC Namemethyl N-(4-chloro-3,6-dioxocyclohexa-1,4-dien-1-yl)carbamate
SMILESCOC(=O)NC1=CC(=O)C(Cl)=CC1=O
InChIInChI=1S/C8H6ClNO4/c1-14-8(13)10-5-3-6(11)4(9)2-7(5)12/h2-3H,1H3,(H,10,13)
InChIKeyUXVYOPWMIUHPBB-UHFFFAOYSA-N
XLogP0.50
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.59
LogP ≤ 50.50
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'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-(4-chloro-3,6-dioxocyclohexa-1,4-dien-1-yl)carbamate?
The IUPAC name of methyl N-(4-chloro-3,6-dioxocyclohexa-1,4-dien-1-yl)carbamate (CID 130011633) is methyl N-(4-chloro-3,6-dioxocyclohexa-1,4-dien-1-yl)carbamate.
What is the SMILES notation for methyl N-(4-chloro-3,6-dioxocyclohexa-1,4-dien-1-yl)carbamate?
The canonical SMILES for methyl N-(4-chloro-3,6-dioxocyclohexa-1,4-dien-1-yl)carbamate is COC(=O)NC1=CC(=O)C(Cl)=CC1=O.
What is the InChIKey of methyl N-(4-chloro-3,6-dioxocyclohexa-1,4-dien-1-yl)carbamate?
The InChIKey is UXVYOPWMIUHPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO4/c1-14-8(13)10-5-3-6(11)4(9)2-7(5)12/h2-3H,1H3,(H,10,13).
What are the key properties of methyl N-(4-chloro-3,6-dioxocyclohexa-1,4-dien-1-yl)carbamate?
methyl N-(4-chloro-3,6-dioxocyclohexa-1,4-dien-1-yl)carbamate has a molecular weight of 215.59 g/mol, XLogP of 0.50, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(4-chloro-3,6-dioxocyclohexa-1,4-dien-1-yl)carbamate is sourced from PubChem (CID 130011633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).