(Z)-(2-iodocyclopenta-2,4-dien-1-ylidene)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]methanolate

C13H17INO4- — CID 138977057

IUPAC(Z)-(2-iodocyclopenta-2,4-dien-1-ylidene)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]methanolate
SMILESCC(C)(C)OC(=O)NCCO/C([O-])=C1/C=CC=C1I
InChIInChI=1S/C13H18INO4/c1-13(2,3)19-12(17)15-7-8-18-11(16)9-5-4-6-10(9)14/h4-6,16H,7-8H2,1-3H3,(H,15,17)/p-1/b11-9-
InChIKeyPMLBXAIVMHBEHQ-LUAWRHEFSA-M
MW378.19 g/mol
LogP1.99
Rot. Bonds4

About (Z)-(2-iodocyclopenta-2,4-dien-1-ylidene)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]methanolate

(Z)-(2-iodocyclopenta-2,4-dien-1-ylidene)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]methanolate (PubChem CID 138977057) has the molecular formula C13H17INO4- and a molecular weight of 378.19 g/mol. Its IUPAC name is (Z)-(2-iodocyclopenta-2,4-dien-1-ylidene)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]methanolate.

Molecular Properties

Compound Name(Z)-(2-iodocyclopenta-2,4-dien-1-ylidene)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]methanolate
PubChem CID138977057
Molecular FormulaC13H17INO4-
Molecular Weight378.19 g/mol
Exact Mass378.02
IUPAC Name(Z)-(2-iodocyclopenta-2,4-dien-1-ylidene)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]methanolate
SMILESCC(C)(C)OC(=O)NCCO/C([O-])=C1/C=CC=C1I
InChIInChI=1S/C13H18INO4/c1-13(2,3)19-12(17)15-7-8-18-11(16)9-5-4-6-10(9)14/h4-6,16H,7-8H2,1-3H3,(H,15,17)/p-1/b11-9-
InChIKeyPMLBXAIVMHBEHQ-LUAWRHEFSA-M
XLogP1.99
TPSA70.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.19
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (Z)-(2-iodocyclopenta-2,4-dien-1-ylidene)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]methanolate with MolForge

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Related Compounds

tert-butyl N-(2-carbamoyloxyethyl)carbamate
CID 83215599
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl benzoate
CID 67590944
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2,3,5-triiodobenzoate
CID 146366055
tert-butyl N-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 154659295
tert-butyl N-(2-hydrazinylethyl)carbamate;hydrochloride
CID 146082291
tert-butyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate
CID 159460097
tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 126480541
tert-butyl N-[2-(5-chloro-2-iodophenoxy)ethyl]carbamate
CID 175686847
1-O-methyl 4-O-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] but-2-enedioate
CID 123926751
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2-iminoethanimidate
CID 166923677
tert-butyl N-[2-[2-[2-[2-(4-iodophenoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 138695945
tert-butyl N-[2-(2-amino-2-oxoethoxy)ethyl]carbamate
CID 103658687

Frequently Asked Questions

What is the IUPAC name of (Z)-(2-iodocyclopenta-2,4-dien-1-ylidene)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]methanolate?
The IUPAC name of (Z)-(2-iodocyclopenta-2,4-dien-1-ylidene)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]methanolate (CID 138977057) is (Z)-(2-iodocyclopenta-2,4-dien-1-ylidene)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]methanolate.
What is the SMILES notation for (Z)-(2-iodocyclopenta-2,4-dien-1-ylidene)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]methanolate?
The canonical SMILES for (Z)-(2-iodocyclopenta-2,4-dien-1-ylidene)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]methanolate is CC(C)(C)OC(=O)NCCO/C([O-])=C1/C=CC=C1I.
What is the InChIKey of (Z)-(2-iodocyclopenta-2,4-dien-1-ylidene)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]methanolate?
The InChIKey is PMLBXAIVMHBEHQ-LUAWRHEFSA-M. The full InChI is InChI=1S/C13H18INO4/c1-13(2,3)19-12(17)15-7-8-18-11(16)9-5-4-6-10(9)14/h4-6,16H,7-8H2,1-3H3,(H,15,17)/p-1/b11-9-.
What are the key properties of (Z)-(2-iodocyclopenta-2,4-dien-1-ylidene)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]methanolate?
(Z)-(2-iodocyclopenta-2,4-dien-1-ylidene)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]methanolate has a molecular weight of 378.19 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-(2-iodocyclopenta-2,4-dien-1-ylidene)-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]methanolate is sourced from PubChem (CID 138977057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).