4-hydroxy-3-[(E)-N-(4-iodoanilino)-C-methylcarbonimidoyl]-6-methylpyran-2-one

C14H13IN2O3 — CID 170996892

IUPAC4-hydroxy-3-[(E)-N-(4-iodoanilino)-C-methylcarbonimidoyl]-6-methylpyran-2-one
SMILESC/C(=N\Nc1ccc(I)cc1)c1c(O)cc(C)oc1=O
InChIInChI=1S/C14H13IN2O3/c1-8-7-12(18)13(14(19)20-8)9(2)16-17-11-5-3-10(15)4-6-11/h3-7,17-18H,1-2H3/b16-9+
InChIKeyYMJGEMIRFJQRKU-CXUHLZMHSA-N
MW384.17 g/mol
LogP3.09
Rot. Bonds3

About 4-hydroxy-3-[(E)-N-(4-iodoanilino)-C-methylcarbonimidoyl]-6-methylpyran-2-one

4-hydroxy-3-[(E)-N-(4-iodoanilino)-C-methylcarbonimidoyl]-6-methylpyran-2-one (PubChem CID 170996892) has the molecular formula C14H13IN2O3 and a molecular weight of 384.17 g/mol. Its IUPAC name is 4-hydroxy-3-[(E)-N-(4-iodoanilino)-C-methylcarbonimidoyl]-6-methylpyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[(E)-N-(4-iodoanilino)-C-methylcarbonimidoyl]-6-methylpyran-2-one
PubChem CID170996892
Molecular FormulaC14H13IN2O3
Molecular Weight384.17 g/mol
Exact Mass384.00
IUPAC Name4-hydroxy-3-[(E)-N-(4-iodoanilino)-C-methylcarbonimidoyl]-6-methylpyran-2-one
SMILESC/C(=N\Nc1ccc(I)cc1)c1c(O)cc(C)oc1=O
InChIInChI=1S/C14H13IN2O3/c1-8-7-12(18)13(14(19)20-8)9(2)16-17-11-5-3-10(15)4-6-11/h3-7,17-18H,1-2H3/b16-9+
InChIKeyYMJGEMIRFJQRKU-CXUHLZMHSA-N
XLogP3.09
TPSA74.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.17
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-6-methyl-3-[(E)-C-methyl-N-(pyrimidin-2-ylamino)carbonimidoyl]pyran-2-one
CID 136642667
2-bromo-4-[(2E)-2-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylidene]hydrazinyl]benzonitrile
CID 135983144
4-hydroxy-3-[(Z)-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-C-methylcarbonimidoyl]-6-methylpyran-2-one
CID 136756908
3-[N-(2,3-dichloroanilino)-C-methylcarbonimidoyl]-4-hydroxy-6-methylpyran-2-one
CID 135452208
N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-4-methylbenzamide
CID 135685410
N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-3,4-dimethylbenzamide
CID 135679501
4-hydroxy-N-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzamide
CID 135458602
N-[(Z)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]cyclopropanecarboxamide
CID 136672399
4-fluoro-N-[(Z)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzenesulfonamide
CID 135958014
4-chloro-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzamide
CID 135607776
4-chloro-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzenesulfonamide
CID 135426139
2-hydroxy-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-2,2-diphenylacetamide
CID 135411294

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(E)-N-(4-iodoanilino)-C-methylcarbonimidoyl]-6-methylpyran-2-one?
The IUPAC name of 4-hydroxy-3-[(E)-N-(4-iodoanilino)-C-methylcarbonimidoyl]-6-methylpyran-2-one (CID 170996892) is 4-hydroxy-3-[(E)-N-(4-iodoanilino)-C-methylcarbonimidoyl]-6-methylpyran-2-one.
What is the SMILES notation for 4-hydroxy-3-[(E)-N-(4-iodoanilino)-C-methylcarbonimidoyl]-6-methylpyran-2-one?
The canonical SMILES for 4-hydroxy-3-[(E)-N-(4-iodoanilino)-C-methylcarbonimidoyl]-6-methylpyran-2-one is C/C(=N\Nc1ccc(I)cc1)c1c(O)cc(C)oc1=O.
What is the InChIKey of 4-hydroxy-3-[(E)-N-(4-iodoanilino)-C-methylcarbonimidoyl]-6-methylpyran-2-one?
The InChIKey is YMJGEMIRFJQRKU-CXUHLZMHSA-N. The full InChI is InChI=1S/C14H13IN2O3/c1-8-7-12(18)13(14(19)20-8)9(2)16-17-11-5-3-10(15)4-6-11/h3-7,17-18H,1-2H3/b16-9+.
What are the key properties of 4-hydroxy-3-[(E)-N-(4-iodoanilino)-C-methylcarbonimidoyl]-6-methylpyran-2-one?
4-hydroxy-3-[(E)-N-(4-iodoanilino)-C-methylcarbonimidoyl]-6-methylpyran-2-one has a molecular weight of 384.17 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(E)-N-(4-iodoanilino)-C-methylcarbonimidoyl]-6-methylpyran-2-one is sourced from PubChem (CID 170996892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).