(3R)-3-[(E)-N-anilino-C-methylcarbonimidoyl]-6-methylpyran-2,4-dione

C14H14N2O3 — CID 99963035

IUPAC(3R)-3-[(E)-N-anilino-C-methylcarbonimidoyl]-6-methylpyran-2,4-dione
SMILESCC1=CC(=O)[C@@H](/C(C)=N/Nc2ccccc2)C(=O)O1
InChIInChI=1S/C14H14N2O3/c1-9-8-12(17)13(14(18)19-9)10(2)15-16-11-6-4-3-5-7-11/h3-8,13,16H,1-2H3/b15-10+/t13-/m1/s1
InChIKeyOVHCMEBHXQUHKE-QQFZQELXSA-N
MW258.28 g/mol
LogP2.12
Rot. Bonds3

About (3R)-3-[(E)-N-anilino-C-methylcarbonimidoyl]-6-methylpyran-2,4-dione

(3R)-3-[(E)-N-anilino-C-methylcarbonimidoyl]-6-methylpyran-2,4-dione (PubChem CID 99963035) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is (3R)-3-[(E)-N-anilino-C-methylcarbonimidoyl]-6-methylpyran-2,4-dione.

Molecular Properties

Compound Name(3R)-3-[(E)-N-anilino-C-methylcarbonimidoyl]-6-methylpyran-2,4-dione
PubChem CID99963035
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name(3R)-3-[(E)-N-anilino-C-methylcarbonimidoyl]-6-methylpyran-2,4-dione
SMILESCC1=CC(=O)[C@@H](/C(C)=N/Nc2ccccc2)C(=O)O1
InChIInChI=1S/C14H14N2O3/c1-9-8-12(17)13(14(18)19-9)10(2)15-16-11-6-4-3-5-7-11/h3-8,13,16H,1-2H3/b15-10+/t13-/m1/s1
InChIKeyOVHCMEBHXQUHKE-QQFZQELXSA-N
XLogP2.12
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-6-methyl-3-[(2E,4Z)-5-phenylpenta-2,4-dienoyl]pyran-2,4-dione
CID 98750620
4-[(E)-N-anilino-C-methylcarbonimidoyl]-2H-furan-5-one
CID 177432730
(1E)-N-phenylethanehydrazonoyl fluoride
CID 118400249
N'-anilino-2-oxopropanimidamide
CID 6340113
5-[(Z)-N-anilino-C-methylcarbonimidoyl]-6-methyl-4-phenyl-3,4-dihydro-1H-pyrimidin-2-one
CID 135420183
N-[(Z)-3-methylbutan-2-ylideneamino]aniline
CID 5484372
ethane;N-[(Z)-1-phenylethylideneamino]aniline
CID 91599108
N-(3,3-dimethylbutan-2-ylideneamino)aniline
CID 85176493
methyl (4E)-4-(phenylhydrazinylidene)pentanoate
CID 5355076
2-(N-anilino-C-methylcarbonimidoyl)benzoic acid
CID 2768362
3-(phenylhydrazinylidene)pentan-2-one
CID 23263615
N-[(Z)-1-(5-methyl-1,2-oxazol-3-yl)ethylideneamino]aniline
CID 11264385

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(E)-N-anilino-C-methylcarbonimidoyl]-6-methylpyran-2,4-dione?
The IUPAC name of (3R)-3-[(E)-N-anilino-C-methylcarbonimidoyl]-6-methylpyran-2,4-dione (CID 99963035) is (3R)-3-[(E)-N-anilino-C-methylcarbonimidoyl]-6-methylpyran-2,4-dione.
What is the SMILES notation for (3R)-3-[(E)-N-anilino-C-methylcarbonimidoyl]-6-methylpyran-2,4-dione?
The canonical SMILES for (3R)-3-[(E)-N-anilino-C-methylcarbonimidoyl]-6-methylpyran-2,4-dione is CC1=CC(=O)[C@@H](/C(C)=N/Nc2ccccc2)C(=O)O1.
What is the InChIKey of (3R)-3-[(E)-N-anilino-C-methylcarbonimidoyl]-6-methylpyran-2,4-dione?
The InChIKey is OVHCMEBHXQUHKE-QQFZQELXSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-9-8-12(17)13(14(18)19-9)10(2)15-16-11-6-4-3-5-7-11/h3-8,13,16H,1-2H3/b15-10+/t13-/m1/s1.
What are the key properties of (3R)-3-[(E)-N-anilino-C-methylcarbonimidoyl]-6-methylpyran-2,4-dione?
(3R)-3-[(E)-N-anilino-C-methylcarbonimidoyl]-6-methylpyran-2,4-dione has a molecular weight of 258.28 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(E)-N-anilino-C-methylcarbonimidoyl]-6-methylpyran-2,4-dione is sourced from PubChem (CID 99963035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).