ethyl 2-[(3,4-dimethylidenecyclohexa-1,5-dien-1-yl)amino]-2-oxoacetate

C12H13NO3 — CID 123450655

IUPACethyl 2-[(3,4-dimethylidenecyclohexa-1,5-dien-1-yl)amino]-2-oxoacetate
SMILESC=c1ccc(NC(=O)C(=O)OCC)cc1=C
InChIInChI=1S/C12H13NO3/c1-4-16-12(15)11(14)13-10-6-5-8(2)9(3)7-10/h5-7H,2-4H2,1H3,(H,13,14)
InChIKeyJNYIOUWNZVVQDR-UHFFFAOYSA-N
MW219.24 g/mol
LogP0.01
Rot. Bonds2

About ethyl 2-[(3,4-dimethylidenecyclohexa-1,5-dien-1-yl)amino]-2-oxoacetate

ethyl 2-[(3,4-dimethylidenecyclohexa-1,5-dien-1-yl)amino]-2-oxoacetate (PubChem CID 123450655) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is ethyl 2-[(3,4-dimethylidenecyclohexa-1,5-dien-1-yl)amino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[(3,4-dimethylidenecyclohexa-1,5-dien-1-yl)amino]-2-oxoacetate
PubChem CID123450655
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Nameethyl 2-[(3,4-dimethylidenecyclohexa-1,5-dien-1-yl)amino]-2-oxoacetate
SMILESC=c1ccc(NC(=O)C(=O)OCC)cc1=C
InChIInChI=1S/C12H13NO3/c1-4-16-12(15)11(14)13-10-6-5-8(2)9(3)7-10/h5-7H,2-4H2,1H3,(H,13,14)
InChIKeyJNYIOUWNZVVQDR-UHFFFAOYSA-N
XLogP0.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(3-chloro-4-methylanilino)-2-oxoacetate
CID 3368368
ethyl 2-(4-chloro-3-methylanilino)-2-oxoacetate
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ethyl 2-(4-ethoxy-3-methylanilino)-2-oxoacetate
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ethyl 2-(isoquinolin-7-ylamino)-2-oxoacetate
CID 58603917
ethyl 2-[3-[(2-ethoxy-2-oxoacetyl)amino]-4-methoxyanilino]-2-oxoacetate
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ethyl 2-(4-methoxy-3-propan-2-ylanilino)-2-oxoacetate
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ethyl 2-(4-ethoxyanilino)-2-oxoacetate
CID 2204010
ethyl 2-oxo-2-(4-pyridin-4-ylanilino)acetate
CID 110461558
ethyl 2-[(5-bromo-4-methyl-3-oxocyclohepta-1,4,6-trien-1-yl)amino]-2-oxoacetate
CID 54150246
methyl 4-[(2-ethoxy-2-oxoacetyl)amino]benzoate
CID 2880570
ethyl 2-oxo-2-(4-propan-2-yloxyanilino)acetate
CID 28710232
ethyl 2-(9H-fluoren-2-ylamino)-2-oxoacetate
CID 3033193

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3,4-dimethylidenecyclohexa-1,5-dien-1-yl)amino]-2-oxoacetate?
The IUPAC name of ethyl 2-[(3,4-dimethylidenecyclohexa-1,5-dien-1-yl)amino]-2-oxoacetate (CID 123450655) is ethyl 2-[(3,4-dimethylidenecyclohexa-1,5-dien-1-yl)amino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[(3,4-dimethylidenecyclohexa-1,5-dien-1-yl)amino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[(3,4-dimethylidenecyclohexa-1,5-dien-1-yl)amino]-2-oxoacetate is C=c1ccc(NC(=O)C(=O)OCC)cc1=C.
What is the InChIKey of ethyl 2-[(3,4-dimethylidenecyclohexa-1,5-dien-1-yl)amino]-2-oxoacetate?
The InChIKey is JNYIOUWNZVVQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-4-16-12(15)11(14)13-10-6-5-8(2)9(3)7-10/h5-7H,2-4H2,1H3,(H,13,14).
What are the key properties of ethyl 2-[(3,4-dimethylidenecyclohexa-1,5-dien-1-yl)amino]-2-oxoacetate?
ethyl 2-[(3,4-dimethylidenecyclohexa-1,5-dien-1-yl)amino]-2-oxoacetate has a molecular weight of 219.24 g/mol, XLogP of 0.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3,4-dimethylidenecyclohexa-1,5-dien-1-yl)amino]-2-oxoacetate is sourced from PubChem (CID 123450655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).