methyl 2-[4,5-dichloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,3-dien-1-yl]acetate

C14H19Cl2NO4 — CID 150180407

IUPACmethyl 2-[4,5-dichloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,3-dien-1-yl]acetate
SMILESCOC(=O)CC1=CC=C(Cl)C(Cl)(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H19Cl2NO4/c1-13(2,3)21-12(19)17-14(16)8-9(5-6-10(14)15)7-11(18)20-4/h5-6H,7-8H2,1-4H3,(H,17,19)
InChIKeyFLHMXQHPAWFSDF-UHFFFAOYSA-N
MW336.22 g/mol
LogP3.46
Rot. Bonds3

About methyl 2-[4,5-dichloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,3-dien-1-yl]acetate

methyl 2-[4,5-dichloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,3-dien-1-yl]acetate (PubChem CID 150180407) has the molecular formula C14H19Cl2NO4 and a molecular weight of 336.22 g/mol. Its IUPAC name is methyl 2-[4,5-dichloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,3-dien-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4,5-dichloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,3-dien-1-yl]acetate
PubChem CID150180407
Molecular FormulaC14H19Cl2NO4
Molecular Weight336.22 g/mol
Exact Mass335.07
IUPAC Namemethyl 2-[4,5-dichloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,3-dien-1-yl]acetate
SMILESCOC(=O)CC1=CC=C(Cl)C(Cl)(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H19Cl2NO4/c1-13(2,3)21-12(19)17-14(16)8-9(5-6-10(14)15)7-11(18)20-4/h5-6H,7-8H2,1-4H3,(H,17,19)
InChIKeyFLHMXQHPAWFSDF-UHFFFAOYSA-N
XLogP3.46
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.22
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze methyl 2-[4,5-dichloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,3-dien-1-yl]acetate with MolForge

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Related Compounds

methyl 2-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]acetate
CID 90151076
methyl 2-[3-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridazin-4-yl]acetate
CID 164525057
dimethyl 7,15-bis[(2-methylpropan-2-yl)oxycarbonylamino]tetracyclo[7.7.2.05,17.013,18]octadeca-1(17),2,4,9,11,13(18)-hexaene-7,15-dicarboxylate
CID 100949582
chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carboxylate
CID 165438952
3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoic acid
CID 172639068
tert-butyl N-(2-chloro-7-methyl-5,6-dihydrocyclopenta[b]pyridin-7-yl)carbamate
CID 171624143
tert-butyl N-[1-(3-aminophenyl)cyclobutyl]carbamate
CID 22981091
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11687095
tert-butyl N-(1-methylcyclopropyl)carbamate;ethane
CID 144869445
tert-butyl N-[(2-chloro-3-fluorophenyl)methyl]carbamate
CID 137347631
tert-butyl N-(2,8-diethyl-3,4-dihydro-1H-naphthalen-2-yl)carbamate
CID 91156765
1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxocyclopropane-1-carboxylic acid
CID 67416997

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4,5-dichloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,3-dien-1-yl]acetate?
The IUPAC name of methyl 2-[4,5-dichloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,3-dien-1-yl]acetate (CID 150180407) is methyl 2-[4,5-dichloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,3-dien-1-yl]acetate.
What is the SMILES notation for methyl 2-[4,5-dichloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,3-dien-1-yl]acetate?
The canonical SMILES for methyl 2-[4,5-dichloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,3-dien-1-yl]acetate is COC(=O)CC1=CC=C(Cl)C(Cl)(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of methyl 2-[4,5-dichloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,3-dien-1-yl]acetate?
The InChIKey is FLHMXQHPAWFSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2NO4/c1-13(2,3)21-12(19)17-14(16)8-9(5-6-10(14)15)7-11(18)20-4/h5-6H,7-8H2,1-4H3,(H,17,19).
What are the key properties of methyl 2-[4,5-dichloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,3-dien-1-yl]acetate?
methyl 2-[4,5-dichloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,3-dien-1-yl]acetate has a molecular weight of 336.22 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4,5-dichloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,3-dien-1-yl]acetate is sourced from PubChem (CID 150180407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).