(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (NE)-N-(aminomethylidene)carbamate

C7H8N2O5 — CID 18549510

IUPAC(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (NE)-N-(aminomethylidene)carbamate
SMILESCc1oc(=O)oc1COC(=O)/N=C/N
InChIInChI=1S/C7H8N2O5/c1-4-5(14-7(11)13-4)2-12-6(10)9-3-8/h3H,2H2,1H3,(H2,8,9,10)
InChIKeySSBJMAHIBYNABL-UHFFFAOYSA-N
MW200.15 g/mol
LogP0.16
Rot. Bonds2

About (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (NE)-N-(aminomethylidene)carbamate

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (NE)-N-(aminomethylidene)carbamate (PubChem CID 18549510) has the molecular formula C7H8N2O5 and a molecular weight of 200.15 g/mol. Its IUPAC name is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (NE)-N-(aminomethylidene)carbamate.

Molecular Properties

Compound Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (NE)-N-(aminomethylidene)carbamate
PubChem CID18549510
Molecular FormulaC7H8N2O5
Molecular Weight200.15 g/mol
Exact Mass200.04
IUPAC Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (NE)-N-(aminomethylidene)carbamate
SMILESCc1oc(=O)oc1COC(=O)/N=C/N
InChIInChI=1S/C7H8N2O5/c1-4-5(14-7(11)13-4)2-12-6(10)9-3-8/h3H,2H2,1H3,(H2,8,9,10)
InChIKeySSBJMAHIBYNABL-UHFFFAOYSA-N
XLogP0.16
TPSA108.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.15
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (NE)-N-(aminomethylidene)carbamate?
The IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (NE)-N-(aminomethylidene)carbamate (CID 18549510) is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (NE)-N-(aminomethylidene)carbamate.
What is the SMILES notation for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (NE)-N-(aminomethylidene)carbamate?
The canonical SMILES for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (NE)-N-(aminomethylidene)carbamate is Cc1oc(=O)oc1COC(=O)/N=C/N.
What is the InChIKey of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (NE)-N-(aminomethylidene)carbamate?
The InChIKey is SSBJMAHIBYNABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O5/c1-4-5(14-7(11)13-4)2-12-6(10)9-3-8/h3H,2H2,1H3,(H2,8,9,10).
What are the key properties of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (NE)-N-(aminomethylidene)carbamate?
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (NE)-N-(aminomethylidene)carbamate has a molecular weight of 200.15 g/mol, XLogP of 0.16, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (NE)-N-(aminomethylidene)carbamate is sourced from PubChem (CID 18549510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).