methyl N-[[(methoxycarbonylamino)methyliminomethylideneamino]methyl]carbamate

C7H12N4O4 — CID 58120551

IUPACmethyl N-[[(methoxycarbonylamino)methyliminomethylideneamino]methyl]carbamate
SMILESCOC(=O)NCN=C=NCNC(=O)OC
InChIInChI=1S/C7H12N4O4/c1-14-6(12)10-4-8-3-9-5-11-7(13)15-2/h4-5H2,1-2H3,(H,10,12)(H,11,13)
InChIKeyKGNZRPPDVVXQRV-UHFFFAOYSA-N
MW216.20 g/mol
LogP-0.21
Rot. Bonds4

About methyl N-[[(methoxycarbonylamino)methyliminomethylideneamino]methyl]carbamate

methyl N-[[(methoxycarbonylamino)methyliminomethylideneamino]methyl]carbamate (PubChem CID 58120551) has the molecular formula C7H12N4O4 and a molecular weight of 216.20 g/mol. Its IUPAC name is methyl N-[[(methoxycarbonylamino)methyliminomethylideneamino]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[(methoxycarbonylamino)methyliminomethylideneamino]methyl]carbamate
PubChem CID58120551
Molecular FormulaC7H12N4O4
Molecular Weight216.20 g/mol
Exact Mass216.09
IUPAC Namemethyl N-[[(methoxycarbonylamino)methyliminomethylideneamino]methyl]carbamate
SMILESCOC(=O)NCN=C=NCNC(=O)OC
InChIInChI=1S/C7H12N4O4/c1-14-6(12)10-4-8-3-9-5-11-7(13)15-2/h4-5H2,1-2H3,(H,10,12)(H,11,13)
InChIKeyKGNZRPPDVVXQRV-UHFFFAOYSA-N
XLogP-0.21
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.20
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[(methoxycarbonylamino)methyliminomethylideneamino]methyl]carbamate?
The IUPAC name of methyl N-[[(methoxycarbonylamino)methyliminomethylideneamino]methyl]carbamate (CID 58120551) is methyl N-[[(methoxycarbonylamino)methyliminomethylideneamino]methyl]carbamate.
What is the SMILES notation for methyl N-[[(methoxycarbonylamino)methyliminomethylideneamino]methyl]carbamate?
The canonical SMILES for methyl N-[[(methoxycarbonylamino)methyliminomethylideneamino]methyl]carbamate is COC(=O)NCN=C=NCNC(=O)OC.
What is the InChIKey of methyl N-[[(methoxycarbonylamino)methyliminomethylideneamino]methyl]carbamate?
The InChIKey is KGNZRPPDVVXQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O4/c1-14-6(12)10-4-8-3-9-5-11-7(13)15-2/h4-5H2,1-2H3,(H,10,12)(H,11,13).
What are the key properties of methyl N-[[(methoxycarbonylamino)methyliminomethylideneamino]methyl]carbamate?
methyl N-[[(methoxycarbonylamino)methyliminomethylideneamino]methyl]carbamate has a molecular weight of 216.20 g/mol, XLogP of -0.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[(methoxycarbonylamino)methyliminomethylideneamino]methyl]carbamate is sourced from PubChem (CID 58120551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).