3-[N-(2,3-dichloroanilino)-C-methylcarbonimidoyl]-4-hydroxy-6-methylpyran-2-one

C14H12Cl2N2O3 — CID 135452208

IUPAC3-[N-(2,3-dichloroanilino)-C-methylcarbonimidoyl]-4-hydroxy-6-methylpyran-2-one
SMILESCC(=NNc1cccc(Cl)c1Cl)c1c(O)cc(C)oc1=O
InChIInChI=1S/C14H12Cl2N2O3/c1-7-6-11(19)12(14(20)21-7)8(2)17-18-10-5-3-4-9(15)13(10)16/h3-6,18-19H,1-2H3
InChIKeyPWRBEHPKBNJDJV-UHFFFAOYSA-N
MW327.17 g/mol
LogP3.80
Rot. Bonds3

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

3-[N-(2,3-dichloroanilino)-C-methylcarbonimidoyl]-4-hydroxy-6-methylpyran-2-one (PubChem CID 135452208) has the molecular formula C14H12Cl2N2O3 and a molecular weight of 327.17 g/mol. Its IUPAC name is 3-[N-(2,3-dichloroanilino)-C-methylcarbonimidoyl]-4-hydroxy-6-methylpyran-2-one.

Molecular Properties

Compound Name3-[N-(2,3-dichloroanilino)-C-methylcarbonimidoyl]-4-hydroxy-6-methylpyran-2-one
PubChem CID135452208
Molecular FormulaC14H12Cl2N2O3
Molecular Weight327.17 g/mol
Exact Mass326.02
IUPAC Name3-[N-(2,3-dichloroanilino)-C-methylcarbonimidoyl]-4-hydroxy-6-methylpyran-2-one
SMILESCC(=NNc1cccc(Cl)c1Cl)c1c(O)cc(C)oc1=O
InChIInChI=1S/C14H12Cl2N2O3/c1-7-6-11(19)12(14(20)21-7)8(2)17-18-10-5-3-4-9(15)13(10)16/h3-6,18-19H,1-2H3
InChIKeyPWRBEHPKBNJDJV-UHFFFAOYSA-N
XLogP3.80
TPSA74.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.17
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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
4-hydroxy-3-[(E)-N-(4-iodoanilino)-C-methylcarbonimidoyl]-6-methylpyran-2-one
CID 170996892
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
4-hydroxy-3-[(Z)-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-C-methylcarbonimidoyl]-6-methylpyran-2-one
CID 136756908
5-chloro-2-hydroxy-N-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzamide
CID 135412408
N-[(Z)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]cyclopropanecarboxamide
CID 136672399
4-hydroxy-N-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]benzamide
CID 135458602
2-hydroxy-N-[(E)-1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-2,2-diphenylacetamide
CID 135411294
2-bromo-4-[(2E)-2-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylidene]hydrazinyl]benzonitrile
CID 135983144
4-hydroxy-3-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-6-methylpyran-2-one
CID 137279190
N-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-3-phenylpropanamide
CID 135464797

Frequently Asked Questions

What is the IUPAC name of 3-[N-(2,3-dichloroanilino)-C-methylcarbonimidoyl]-4-hydroxy-6-methylpyran-2-one?
The IUPAC name of 3-[N-(2,3-dichloroanilino)-C-methylcarbonimidoyl]-4-hydroxy-6-methylpyran-2-one (CID 135452208) is 3-[N-(2,3-dichloroanilino)-C-methylcarbonimidoyl]-4-hydroxy-6-methylpyran-2-one.
What is the SMILES notation for 3-[N-(2,3-dichloroanilino)-C-methylcarbonimidoyl]-4-hydroxy-6-methylpyran-2-one?
The canonical SMILES for 3-[N-(2,3-dichloroanilino)-C-methylcarbonimidoyl]-4-hydroxy-6-methylpyran-2-one is CC(=NNc1cccc(Cl)c1Cl)c1c(O)cc(C)oc1=O.
What is the InChIKey of 3-[N-(2,3-dichloroanilino)-C-methylcarbonimidoyl]-4-hydroxy-6-methylpyran-2-one?
The InChIKey is PWRBEHPKBNJDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2O3/c1-7-6-11(19)12(14(20)21-7)8(2)17-18-10-5-3-4-9(15)13(10)16/h3-6,18-19H,1-2H3.
What are the key properties of 3-[N-(2,3-dichloroanilino)-C-methylcarbonimidoyl]-4-hydroxy-6-methylpyran-2-one?
3-[N-(2,3-dichloroanilino)-C-methylcarbonimidoyl]-4-hydroxy-6-methylpyran-2-one has a molecular weight of 327.17 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(2,3-dichloroanilino)-C-methylcarbonimidoyl]-4-hydroxy-6-methylpyran-2-one is sourced from PubChem (CID 135452208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).