2-methylpropyl N-[2,5-dichloro-4-(2-methylpropoxycarbonylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamate

C16H20Cl2N2O6 — CID 14386795

IUPAC2-methylpropyl N-[2,5-dichloro-4-(2-methylpropoxycarbonylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamate
SMILESCC(C)COC(=O)NC1=C(Cl)C(=O)C(NC(=O)OCC(C)C)=C(Cl)C1=O
InChIInChI=1S/C16H20Cl2N2O6/c1-7(2)5-25-15(23)19-11-9(17)14(22)12(10(18)13(11)21)20-16(24)26-6-8(3)4/h7-8H,5-6H2,1-4H3,(H,19,23)(H,20,24)
InChIKeyGTATXIAEJVMWOU-UHFFFAOYSA-N
MW407.25 g/mol
LogP2.80
Rot. Bonds6

About 2-methylpropyl N-[2,5-dichloro-4-(2-methylpropoxycarbonylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamate

2-methylpropyl N-[2,5-dichloro-4-(2-methylpropoxycarbonylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamate (PubChem CID 14386795) has the molecular formula C16H20Cl2N2O6 and a molecular weight of 407.25 g/mol. Its IUPAC name is 2-methylpropyl N-[2,5-dichloro-4-(2-methylpropoxycarbonylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[2,5-dichloro-4-(2-methylpropoxycarbonylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamate
PubChem CID14386795
Molecular FormulaC16H20Cl2N2O6
Molecular Weight407.25 g/mol
Exact Mass406.07
IUPAC Name2-methylpropyl N-[2,5-dichloro-4-(2-methylpropoxycarbonylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamate
SMILESCC(C)COC(=O)NC1=C(Cl)C(=O)C(NC(=O)OCC(C)C)=C(Cl)C1=O
InChIInChI=1S/C16H20Cl2N2O6/c1-7(2)5-25-15(23)19-11-9(17)14(22)12(10(18)13(11)21)20-16(24)26-6-8(3)4/h7-8H,5-6H2,1-4H3,(H,19,23)(H,20,24)
InChIKeyGTATXIAEJVMWOU-UHFFFAOYSA-N
XLogP2.80
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.25
LogP ≤ 52.80
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 2-methylpropyl N-[2,5-dichloro-4-(2-methylpropoxycarbonylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamate?
The IUPAC name of 2-methylpropyl N-[2,5-dichloro-4-(2-methylpropoxycarbonylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamate (CID 14386795) is 2-methylpropyl N-[2,5-dichloro-4-(2-methylpropoxycarbonylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[2,5-dichloro-4-(2-methylpropoxycarbonylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamate?
The canonical SMILES for 2-methylpropyl N-[2,5-dichloro-4-(2-methylpropoxycarbonylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamate is CC(C)COC(=O)NC1=C(Cl)C(=O)C(NC(=O)OCC(C)C)=C(Cl)C1=O.
What is the InChIKey of 2-methylpropyl N-[2,5-dichloro-4-(2-methylpropoxycarbonylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamate?
The InChIKey is GTATXIAEJVMWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2N2O6/c1-7(2)5-25-15(23)19-11-9(17)14(22)12(10(18)13(11)21)20-16(24)26-6-8(3)4/h7-8H,5-6H2,1-4H3,(H,19,23)(H,20,24).
What are the key properties of 2-methylpropyl N-[2,5-dichloro-4-(2-methylpropoxycarbonylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamate?
2-methylpropyl N-[2,5-dichloro-4-(2-methylpropoxycarbonylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamate has a molecular weight of 407.25 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[2,5-dichloro-4-(2-methylpropoxycarbonylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamate is sourced from PubChem (CID 14386795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).