6-[(2-ethoxyacetyl)amino]-6-methylcyclohexa-2,4-diene-1-carboxylate

C12H16NO4- — CID 22306949

IUPAC6-[(2-ethoxyacetyl)amino]-6-methylcyclohexa-2,4-diene-1-carboxylate
SMILESCCOCC(=O)NC1(C)C=CC=CC1C(=O)[O-]
InChIInChI=1S/C12H17NO4/c1-3-17-8-10(14)13-12(2)7-5-4-6-9(12)11(15)16/h4-7,9H,3,8H2,1-2H3,(H,13,14)(H,15,16)/p-1
InChIKeyQCRKYZHUWMQFJE-UHFFFAOYSA-M
MW238.26 g/mol
LogP-0.61
Rot. Bonds5

About 6-[(2-ethoxyacetyl)amino]-6-methylcyclohexa-2,4-diene-1-carboxylate

6-[(2-ethoxyacetyl)amino]-6-methylcyclohexa-2,4-diene-1-carboxylate (PubChem CID 22306949) has the molecular formula C12H16NO4- and a molecular weight of 238.26 g/mol. Its IUPAC name is 6-[(2-ethoxyacetyl)amino]-6-methylcyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Name6-[(2-ethoxyacetyl)amino]-6-methylcyclohexa-2,4-diene-1-carboxylate
PubChem CID22306949
Molecular FormulaC12H16NO4-
Molecular Weight238.26 g/mol
Exact Mass238.11
IUPAC Name6-[(2-ethoxyacetyl)amino]-6-methylcyclohexa-2,4-diene-1-carboxylate
SMILESCCOCC(=O)NC1(C)C=CC=CC1C(=O)[O-]
InChIInChI=1S/C12H17NO4/c1-3-17-8-10(14)13-12(2)7-5-4-6-9(12)11(15)16/h4-7,9H,3,8H2,1-2H3,(H,13,14)(H,15,16)/p-1
InChIKeyQCRKYZHUWMQFJE-UHFFFAOYSA-M
XLogP-0.61
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 5-0.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-ethoxyacetyl)amino]-6-methylcyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of 6-[(2-ethoxyacetyl)amino]-6-methylcyclohexa-2,4-diene-1-carboxylate (CID 22306949) is 6-[(2-ethoxyacetyl)amino]-6-methylcyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for 6-[(2-ethoxyacetyl)amino]-6-methylcyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for 6-[(2-ethoxyacetyl)amino]-6-methylcyclohexa-2,4-diene-1-carboxylate is CCOCC(=O)NC1(C)C=CC=CC1C(=O)[O-].
What is the InChIKey of 6-[(2-ethoxyacetyl)amino]-6-methylcyclohexa-2,4-diene-1-carboxylate?
The InChIKey is QCRKYZHUWMQFJE-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H17NO4/c1-3-17-8-10(14)13-12(2)7-5-4-6-9(12)11(15)16/h4-7,9H,3,8H2,1-2H3,(H,13,14)(H,15,16)/p-1.
What are the key properties of 6-[(2-ethoxyacetyl)amino]-6-methylcyclohexa-2,4-diene-1-carboxylate?
6-[(2-ethoxyacetyl)amino]-6-methylcyclohexa-2,4-diene-1-carboxylate has a molecular weight of 238.26 g/mol, XLogP of -0.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-ethoxyacetyl)amino]-6-methylcyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 22306949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).