propyl N-[2,5-dichloro-3,6-dioxo-4-(propoxycarbonylamino)cyclohexa-1,4-dien-1-yl]carbamate

C14H16Cl2N2O6 — CID 14386793

IUPACpropyl N-[2,5-dichloro-3,6-dioxo-4-(propoxycarbonylamino)cyclohexa-1,4-dien-1-yl]carbamate
SMILESCCCOC(=O)NC1=C(Cl)C(=O)C(NC(=O)OCCC)=C(Cl)C1=O
InChIInChI=1S/C14H16Cl2N2O6/c1-3-5-23-13(21)17-9-7(15)12(20)10(8(16)11(9)19)18-14(22)24-6-4-2/h3-6H2,1-2H3,(H,17,21)(H,18,22)
InChIKeyGZNKVOAVTDCGNE-UHFFFAOYSA-N
MW379.20 g/mol
LogP2.31
Rot. Bonds6

About propyl N-[2,5-dichloro-3,6-dioxo-4-(propoxycarbonylamino)cyclohexa-1,4-dien-1-yl]carbamate

propyl N-[2,5-dichloro-3,6-dioxo-4-(propoxycarbonylamino)cyclohexa-1,4-dien-1-yl]carbamate (PubChem CID 14386793) has the molecular formula C14H16Cl2N2O6 and a molecular weight of 379.20 g/mol. Its IUPAC name is propyl N-[2,5-dichloro-3,6-dioxo-4-(propoxycarbonylamino)cyclohexa-1,4-dien-1-yl]carbamate.

Molecular Properties

Compound Namepropyl N-[2,5-dichloro-3,6-dioxo-4-(propoxycarbonylamino)cyclohexa-1,4-dien-1-yl]carbamate
PubChem CID14386793
Molecular FormulaC14H16Cl2N2O6
Molecular Weight379.20 g/mol
Exact Mass378.04
IUPAC Namepropyl N-[2,5-dichloro-3,6-dioxo-4-(propoxycarbonylamino)cyclohexa-1,4-dien-1-yl]carbamate
SMILESCCCOC(=O)NC1=C(Cl)C(=O)C(NC(=O)OCCC)=C(Cl)C1=O
InChIInChI=1S/C14H16Cl2N2O6/c1-3-5-23-13(21)17-9-7(15)12(20)10(8(16)11(9)19)18-14(22)24-6-4-2/h3-6H2,1-2H3,(H,17,21)(H,18,22)
InChIKeyGZNKVOAVTDCGNE-UHFFFAOYSA-N
XLogP2.31
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.20
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 propyl N-[2,5-dichloro-3,6-dioxo-4-(propoxycarbonylamino)cyclohexa-1,4-dien-1-yl]carbamate?
The IUPAC name of propyl N-[2,5-dichloro-3,6-dioxo-4-(propoxycarbonylamino)cyclohexa-1,4-dien-1-yl]carbamate (CID 14386793) is propyl N-[2,5-dichloro-3,6-dioxo-4-(propoxycarbonylamino)cyclohexa-1,4-dien-1-yl]carbamate.
What is the SMILES notation for propyl N-[2,5-dichloro-3,6-dioxo-4-(propoxycarbonylamino)cyclohexa-1,4-dien-1-yl]carbamate?
The canonical SMILES for propyl N-[2,5-dichloro-3,6-dioxo-4-(propoxycarbonylamino)cyclohexa-1,4-dien-1-yl]carbamate is CCCOC(=O)NC1=C(Cl)C(=O)C(NC(=O)OCCC)=C(Cl)C1=O.
What is the InChIKey of propyl N-[2,5-dichloro-3,6-dioxo-4-(propoxycarbonylamino)cyclohexa-1,4-dien-1-yl]carbamate?
The InChIKey is GZNKVOAVTDCGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N2O6/c1-3-5-23-13(21)17-9-7(15)12(20)10(8(16)11(9)19)18-14(22)24-6-4-2/h3-6H2,1-2H3,(H,17,21)(H,18,22).
What are the key properties of propyl N-[2,5-dichloro-3,6-dioxo-4-(propoxycarbonylamino)cyclohexa-1,4-dien-1-yl]carbamate?
propyl N-[2,5-dichloro-3,6-dioxo-4-(propoxycarbonylamino)cyclohexa-1,4-dien-1-yl]carbamate has a molecular weight of 379.20 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl N-[2,5-dichloro-3,6-dioxo-4-(propoxycarbonylamino)cyclohexa-1,4-dien-1-yl]carbamate is sourced from PubChem (CID 14386793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).