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

C10H8Cl2N2O6 — CID 14386792

IUPACmethyl N-[2,5-dichloro-4-(methoxycarbonylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamate
SMILESCOC(=O)NC1=C(Cl)C(=O)C(NC(=O)OC)=C(Cl)C1=O
InChIInChI=1S/C10H8Cl2N2O6/c1-19-9(17)13-5-3(11)8(16)6(4(12)7(5)15)14-10(18)20-2/h1-2H3,(H,13,17)(H,14,18)
InChIKeyMTPDSDQDIYARMN-UHFFFAOYSA-N
MW323.09 g/mol
LogP0.75
Rot. Bonds2

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

methyl N-[2,5-dichloro-4-(methoxycarbonylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamate (PubChem CID 14386792) has the molecular formula C10H8Cl2N2O6 and a molecular weight of 323.09 g/mol. Its IUPAC name is methyl N-[2,5-dichloro-4-(methoxycarbonylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[2,5-dichloro-4-(methoxycarbonylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamate
PubChem CID14386792
Molecular FormulaC10H8Cl2N2O6
Molecular Weight323.09 g/mol
Exact Mass321.98
IUPAC Namemethyl N-[2,5-dichloro-4-(methoxycarbonylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamate
SMILESCOC(=O)NC1=C(Cl)C(=O)C(NC(=O)OC)=C(Cl)C1=O
InChIInChI=1S/C10H8Cl2N2O6/c1-19-9(17)13-5-3(11)8(16)6(4(12)7(5)15)14-10(18)20-2/h1-2H3,(H,13,17)(H,14,18)
InChIKeyMTPDSDQDIYARMN-UHFFFAOYSA-N
XLogP0.75
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.09
LogP ≤ 50.75
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 methyl N-[2,5-dichloro-4-(methoxycarbonylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamate?
The IUPAC name of methyl N-[2,5-dichloro-4-(methoxycarbonylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamate (CID 14386792) is methyl N-[2,5-dichloro-4-(methoxycarbonylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamate.
What is the SMILES notation for methyl N-[2,5-dichloro-4-(methoxycarbonylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamate?
The canonical SMILES for methyl N-[2,5-dichloro-4-(methoxycarbonylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamate is COC(=O)NC1=C(Cl)C(=O)C(NC(=O)OC)=C(Cl)C1=O.
What is the InChIKey of methyl N-[2,5-dichloro-4-(methoxycarbonylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamate?
The InChIKey is MTPDSDQDIYARMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2N2O6/c1-19-9(17)13-5-3(11)8(16)6(4(12)7(5)15)14-10(18)20-2/h1-2H3,(H,13,17)(H,14,18).
What are the key properties of methyl N-[2,5-dichloro-4-(methoxycarbonylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamate?
methyl N-[2,5-dichloro-4-(methoxycarbonylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamate has a molecular weight of 323.09 g/mol, XLogP of 0.75, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2,5-dichloro-4-(methoxycarbonylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamate is sourced from PubChem (CID 14386792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).