[(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] pyrazine-2-carboxylate

C15H15N3O3 — CID 74945357

IUPAC[(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] pyrazine-2-carboxylate
SMILESCC1=CC(=O)C(C(C)C)=CC1=NOC(=O)c1cnccn1
InChIInChI=1S/C15H15N3O3/c1-9(2)11-7-12(10(3)6-14(11)19)18-21-15(20)13-8-16-4-5-17-13/h4-9H,1-3H3
InChIKeyIPFPQVVPTZSBQC-UHFFFAOYSA-N
MW285.30 g/mol
LogP2.10
Rot. Bonds3

About [(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] pyrazine-2-carboxylate

[(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] pyrazine-2-carboxylate (PubChem CID 74945357) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is [(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] pyrazine-2-carboxylate.

Molecular Properties

Compound Name[(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] pyrazine-2-carboxylate
PubChem CID74945357
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name[(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] pyrazine-2-carboxylate
SMILESCC1=CC(=O)C(C(C)C)=CC1=NOC(=O)c1cnccn1
InChIInChI=1S/C15H15N3O3/c1-9(2)11-7-12(10(3)6-14(11)19)18-21-15(20)13-8-16-4-5-17-13/h4-9H,1-3H3
InChIKeyIPFPQVVPTZSBQC-UHFFFAOYSA-N
XLogP2.10
TPSA81.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] pyrazine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2,4-dinitrobenzoate
CID 5245209
propan-2-yl pyrazine-2-carboxylate
CID 3022328
ethyl pyrazine-2-carboxylate;dihydrochloride
CID 141471889
amino pyrazine-2-carboxylate
CID 67878279
2-methyl-1-pyrazin-2-ylpropan-1-one
CID 538058
silyl pyrazine-2-carboxylate
CID 137330489
N'-propan-2-ylpyrazine-2-carboximidamide
CID 63181346
[(E)-(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 4-methylbenzoate
CID 6393624
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] pyrazine-2-carboxylate
CID 7702469
[1-(4-methylphenyl)-1-oxopropan-2-yl] pyrazine-2-carboxylate
CID 42900672
ethane;N-propan-2-ylpyrazine-2-carboxamide
CID 143147775
(benzhydrylideneamino) pyrazine-2-carboxylate
CID 13331734

Frequently Asked Questions

What is the IUPAC name of [(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] pyrazine-2-carboxylate?
The IUPAC name of [(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] pyrazine-2-carboxylate (CID 74945357) is [(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] pyrazine-2-carboxylate.
What is the SMILES notation for [(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] pyrazine-2-carboxylate?
The canonical SMILES for [(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] pyrazine-2-carboxylate is CC1=CC(=O)C(C(C)C)=CC1=NOC(=O)c1cnccn1.
What is the InChIKey of [(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] pyrazine-2-carboxylate?
The InChIKey is IPFPQVVPTZSBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3/c1-9(2)11-7-12(10(3)6-14(11)19)18-21-15(20)13-8-16-4-5-17-13/h4-9H,1-3H3.
What are the key properties of [(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] pyrazine-2-carboxylate?
[(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] pyrazine-2-carboxylate has a molecular weight of 285.30 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] pyrazine-2-carboxylate is sourced from PubChem (CID 74945357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).