methyl 2-[[4-(2-methoxy-2-oxoethyl)iminocyclohexa-2,5-dien-1-ylidene]amino]acetate

C12H14N2O4 — CID 101059207

IUPACmethyl 2-[[4-(2-methoxy-2-oxoethyl)iminocyclohexa-2,5-dien-1-ylidene]amino]acetate
SMILESCOC(=O)CN=C1C=CC(=NCC(=O)OC)C=C1
InChIInChI=1S/C12H14N2O4/c1-17-11(15)7-13-9-3-5-10(6-4-9)14-8-12(16)18-2/h3-6H,7-8H2,1-2H3/b13-9-,14-10+
InChIKeyPWSVZQUCHBSUBG-ZKLMZBBOSA-N
MW250.25 g/mol
LogP0.34
Rot. Bonds4

About methyl 2-[[4-(2-methoxy-2-oxoethyl)iminocyclohexa-2,5-dien-1-ylidene]amino]acetate

methyl 2-[[4-(2-methoxy-2-oxoethyl)iminocyclohexa-2,5-dien-1-ylidene]amino]acetate (PubChem CID 101059207) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is methyl 2-[[4-(2-methoxy-2-oxoethyl)iminocyclohexa-2,5-dien-1-ylidene]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-(2-methoxy-2-oxoethyl)iminocyclohexa-2,5-dien-1-ylidene]amino]acetate
PubChem CID101059207
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Namemethyl 2-[[4-(2-methoxy-2-oxoethyl)iminocyclohexa-2,5-dien-1-ylidene]amino]acetate
SMILESCOC(=O)CN=C1C=CC(=NCC(=O)OC)C=C1
InChIInChI=1S/C12H14N2O4/c1-17-11(15)7-13-9-3-5-10(6-4-9)14-8-12(16)18-2/h3-6H,7-8H2,1-2H3/b13-9-,14-10+
InChIKeyPWSVZQUCHBSUBG-ZKLMZBBOSA-N
XLogP0.34
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.34
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'}

Analyze methyl 2-[[4-(2-methoxy-2-oxoethyl)iminocyclohexa-2,5-dien-1-ylidene]amino]acetate with MolForge

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Related Compounds

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CID 123778468
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CID 587685
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methyl 2-[(2,2-dimethyl-3H-inden-1-ylidene)amino]acetate
CID 59086505
methyl 2-(3-methylbutylideneamino)acetate
CID 87096444
dimethyl (2S)-2-(2,5-dioxopyrrol-1-yl)butanedioate
CID 11687355
ethane;methyl 2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 145426471
methyl 2-[[3-(4-methoxyanilino)-5,5-dimethylcyclohex-2-en-1-ylidene]amino]acetate
CID 118132037
CID 87726616
CID 87726616
(2-methoxy-2-oxoethyl)imino-methyl-oxidoazanium
CID 175427348
2-[[4-(2-methoxy-2-oxoethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29065383

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(2-methoxy-2-oxoethyl)iminocyclohexa-2,5-dien-1-ylidene]amino]acetate?
The IUPAC name of methyl 2-[[4-(2-methoxy-2-oxoethyl)iminocyclohexa-2,5-dien-1-ylidene]amino]acetate (CID 101059207) is methyl 2-[[4-(2-methoxy-2-oxoethyl)iminocyclohexa-2,5-dien-1-ylidene]amino]acetate.
What is the SMILES notation for methyl 2-[[4-(2-methoxy-2-oxoethyl)iminocyclohexa-2,5-dien-1-ylidene]amino]acetate?
The canonical SMILES for methyl 2-[[4-(2-methoxy-2-oxoethyl)iminocyclohexa-2,5-dien-1-ylidene]amino]acetate is COC(=O)CN=C1C=CC(=NCC(=O)OC)C=C1.
What is the InChIKey of methyl 2-[[4-(2-methoxy-2-oxoethyl)iminocyclohexa-2,5-dien-1-ylidene]amino]acetate?
The InChIKey is PWSVZQUCHBSUBG-ZKLMZBBOSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-17-11(15)7-13-9-3-5-10(6-4-9)14-8-12(16)18-2/h3-6H,7-8H2,1-2H3/b13-9-,14-10+.
What are the key properties of methyl 2-[[4-(2-methoxy-2-oxoethyl)iminocyclohexa-2,5-dien-1-ylidene]amino]acetate?
methyl 2-[[4-(2-methoxy-2-oxoethyl)iminocyclohexa-2,5-dien-1-ylidene]amino]acetate has a molecular weight of 250.25 g/mol, XLogP of 0.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(2-methoxy-2-oxoethyl)iminocyclohexa-2,5-dien-1-ylidene]amino]acetate is sourced from PubChem (CID 101059207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).