methyl 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3-iodobenzoate

C15H14INO6 — CID 168540855

IUPACmethyl 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3-iodobenzoate
SMILESCOC(=O)c1cccc(I)c1NC=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C15H14INO6/c1-15(2)22-13(19)9(14(20)23-15)7-17-11-8(12(18)21-3)5-4-6-10(11)16/h4-7,17H,1-3H3
InChIKeyIMAHFVPBNJHYGL-UHFFFAOYSA-N
MW431.18 g/mol
LogP2.21
Rot. Bonds3

About methyl 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3-iodobenzoate

methyl 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3-iodobenzoate (PubChem CID 168540855) has the molecular formula C15H14INO6 and a molecular weight of 431.18 g/mol. Its IUPAC name is methyl 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3-iodobenzoate.

Molecular Properties

Compound Namemethyl 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3-iodobenzoate
PubChem CID168540855
Molecular FormulaC15H14INO6
Molecular Weight431.18 g/mol
Exact Mass430.99
IUPAC Namemethyl 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3-iodobenzoate
SMILESCOC(=O)c1cccc(I)c1NC=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C15H14INO6/c1-15(2)22-13(19)9(14(20)23-15)7-17-11-8(12(18)21-3)5-4-6-10(11)16/h4-7,17H,1-3H3
InChIKeyIMAHFVPBNJHYGL-UHFFFAOYSA-N
XLogP2.21
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.18
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze methyl 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3-iodobenzoate with MolForge

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Related Compounds

methyl 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,4,5-trimethoxybenzoate
CID 168539630
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3,5-diiodobenzoic acid
CID 168540853
methyl 5-bromo-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-4-methylbenzoate
CID 168540546
methyl 3-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate
CID 118323992
methyl 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]dibenzo-p-dioxin-1-carboxylate
CID 168539399
methyl 5-bromo-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-fluorobenzoate
CID 168538645
5-[(2-benzoyl-6-fluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540216
2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(2-methoxyethyl)benzamide
CID 17150424
methyl 2-chloro-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-6-fluorobenzoate
CID 168540661
N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]acetamide
CID 17189887
5-[(2-benzoylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540797
5-[(2,6-difluoro-4-hydroxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540148

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3-iodobenzoate?
The IUPAC name of methyl 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3-iodobenzoate (CID 168540855) is methyl 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3-iodobenzoate.
What is the SMILES notation for methyl 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3-iodobenzoate?
The canonical SMILES for methyl 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3-iodobenzoate is COC(=O)c1cccc(I)c1NC=C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of methyl 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3-iodobenzoate?
The InChIKey is IMAHFVPBNJHYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14INO6/c1-15(2)22-13(19)9(14(20)23-15)7-17-11-8(12(18)21-3)5-4-6-10(11)16/h4-7,17H,1-3H3.
What are the key properties of methyl 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3-iodobenzoate?
methyl 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3-iodobenzoate has a molecular weight of 431.18 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-3-iodobenzoate is sourced from PubChem (CID 168540855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).