Methoxycarbonyl(ethoxycarbonyl)methoxyiminomethane

C7H11NO5 — CID 9601335

IUPAC1-O-ethyl 3-O-methyl (2E)-2-methoxyiminopropanedioate
SMILESCCOC(=O)/C(=N/OC)/C(=O)OC
InChIInChI=1S/C7H11NO5/c1-4-13-7(10)5(8-12-3)6(9)11-2/h4H2,1-3H3/b8-5+
InChIKeySCHSPILZFJKGQZ-VMPITWQZSA-N
MW189.17 g/mol
LogP1.20
Rot. Bonds6

About Methoxycarbonyl(ethoxycarbonyl)methoxyiminomethane

Methoxycarbonyl(ethoxycarbonyl)methoxyiminomethane (PubChem CID 9601335) has the molecular formula C7H11NO5 and a molecular weight of 189.17 g/mol. Its IUPAC name is 1-O-ethyl 3-O-methyl (2E)-2-methoxyiminopropanedioate.

Molecular Properties

Compound NameMethoxycarbonyl(ethoxycarbonyl)methoxyiminomethane
PubChem CID9601335
Molecular FormulaC7H11NO5
Molecular Weight189.17 g/mol
Exact Mass189.06
IUPAC Name1-O-ethyl 3-O-methyl (2E)-2-methoxyiminopropanedioate
SMILESCCOC(=O)/C(=N/OC)/C(=O)OC
InChIInChI=1S/C7H11NO5/c1-4-13-7(10)5(8-12-3)6(9)11-2/h4H2,1-3H3/b8-5+
InChIKeySCHSPILZFJKGQZ-VMPITWQZSA-N
XLogP1.20
TPSA74.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms13
Complexity223

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Ethyl (2E)-2-(methoxyimino)-3-oxobutanoate
CID 9570661
Diethyl (hydroxyimino)malonate
CID 6399380
Dimethyl 2-(hydroxyimino)malonate
CID 6399477
Propanedioic acid, (methoxyimino)-, dimethyl ester
CID 547934
Diethyl 2-(methoxyimino)malonate
CID 533643
Diethyl 2-diazomalonate
CID 3296813
N-methyl c,c-bis(methoxycarbonyl)nitrone
CID 547985
N,1,3-trimethoxy-1,3-dioxopropan-2-imine oxide
CID 86182346
Ethyl (2Z)-2-methoxyimino-3-oxo-butanoate
CID 43493
(Z)-2-(Methoxyimino)-3-oxo-butanoic Acid Ethyl Ester
CID 5361297
1,3-Diethyl 2-iminopropanedioate
CID 14145874
Diethyl iminomalonate hydrochloride
CID 14145875

Frequently Asked Questions

What is the IUPAC name of Methoxycarbonyl(ethoxycarbonyl)methoxyiminomethane?
The IUPAC name of Methoxycarbonyl(ethoxycarbonyl)methoxyiminomethane (CID 9601335) is 1-O-ethyl 3-O-methyl (2E)-2-methoxyiminopropanedioate.
What is the SMILES notation for Methoxycarbonyl(ethoxycarbonyl)methoxyiminomethane?
The canonical SMILES for Methoxycarbonyl(ethoxycarbonyl)methoxyiminomethane is CCOC(=O)/C(=N/OC)/C(=O)OC.
What is the InChIKey of Methoxycarbonyl(ethoxycarbonyl)methoxyiminomethane?
The InChIKey is SCHSPILZFJKGQZ-VMPITWQZSA-N. The full InChI is InChI=1S/C7H11NO5/c1-4-13-7(10)5(8-12-3)6(9)11-2/h4H2,1-3H3/b8-5+.
What are the key properties of Methoxycarbonyl(ethoxycarbonyl)methoxyiminomethane?
Methoxycarbonyl(ethoxycarbonyl)methoxyiminomethane has a molecular weight of 189.17 g/mol, XLogP of 1.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Methoxycarbonyl(ethoxycarbonyl)methoxyiminomethane is sourced from PubChem (CID 9601335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).