methanamine;methyl N-(isocyanatomethyl)carbamate;methyl N-[(methylcarbamoylamino)methyl]carbamate

C10H22N6O6 — CID 90889355

IUPACmethanamine;methyl N-(isocyanatomethyl)carbamate;methyl N-[(methylcarbamoylamino)methyl]carbamate
SMILESCN.CNC(=O)NCNC(=O)OC.COC(=O)NCN=C=O
InChIInChI=1S/C5H11N3O3.C4H6N2O3.CH5N/c1-6-4(9)7-3-8-5(10)11-2;1-9-4(8)6-2-5-3-7;1-2/h3H2,1-2H3,(H,8,10)(H2,6,7,9);2H2,1H3,(H,6,8);2H2,1H3
InChIKeyABARCPUHFCPGQU-UHFFFAOYSA-N
MW322.32 g/mol
LogP-1.56
Rot. Bonds4

About methanamine;methyl N-(isocyanatomethyl)carbamate;methyl N-[(methylcarbamoylamino)methyl]carbamate

methanamine;methyl N-(isocyanatomethyl)carbamate;methyl N-[(methylcarbamoylamino)methyl]carbamate (PubChem CID 90889355) has the molecular formula C10H22N6O6 and a molecular weight of 322.32 g/mol. Its IUPAC name is methanamine;methyl N-(isocyanatomethyl)carbamate;methyl N-[(methylcarbamoylamino)methyl]carbamate.

Molecular Properties

Compound Namemethanamine;methyl N-(isocyanatomethyl)carbamate;methyl N-[(methylcarbamoylamino)methyl]carbamate
PubChem CID90889355
Molecular FormulaC10H22N6O6
Molecular Weight322.32 g/mol
Exact Mass322.16
IUPAC Namemethanamine;methyl N-(isocyanatomethyl)carbamate;methyl N-[(methylcarbamoylamino)methyl]carbamate
SMILESCN.CNC(=O)NCNC(=O)OC.COC(=O)NCN=C=O
InChIInChI=1S/C5H11N3O3.C4H6N2O3.CH5N/c1-6-4(9)7-3-8-5(10)11-2;1-9-4(8)6-2-5-3-7;1-2/h3H2,1-2H3,(H,8,10)(H2,6,7,9);2H2,1H3,(H,6,8);2H2,1H3
InChIKeyABARCPUHFCPGQU-UHFFFAOYSA-N
XLogP-1.56
TPSA173.24 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 5-1.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methanamine;methyl N-(isocyanatomethyl)carbamate;methyl N-[(methylcarbamoylamino)methyl]carbamate?
The IUPAC name of methanamine;methyl N-(isocyanatomethyl)carbamate;methyl N-[(methylcarbamoylamino)methyl]carbamate (CID 90889355) is methanamine;methyl N-(isocyanatomethyl)carbamate;methyl N-[(methylcarbamoylamino)methyl]carbamate.
What is the SMILES notation for methanamine;methyl N-(isocyanatomethyl)carbamate;methyl N-[(methylcarbamoylamino)methyl]carbamate?
The canonical SMILES for methanamine;methyl N-(isocyanatomethyl)carbamate;methyl N-[(methylcarbamoylamino)methyl]carbamate is CN.CNC(=O)NCNC(=O)OC.COC(=O)NCN=C=O.
What is the InChIKey of methanamine;methyl N-(isocyanatomethyl)carbamate;methyl N-[(methylcarbamoylamino)methyl]carbamate?
The InChIKey is ABARCPUHFCPGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N3O3.C4H6N2O3.CH5N/c1-6-4(9)7-3-8-5(10)11-2;1-9-4(8)6-2-5-3-7;1-2/h3H2,1-2H3,(H,8,10)(H2,6,7,9);2H2,1H3,(H,6,8);2H2,1H3.
What are the key properties of methanamine;methyl N-(isocyanatomethyl)carbamate;methyl N-[(methylcarbamoylamino)methyl]carbamate?
methanamine;methyl N-(isocyanatomethyl)carbamate;methyl N-[(methylcarbamoylamino)methyl]carbamate has a molecular weight of 322.32 g/mol, XLogP of -1.56, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methanamine;methyl N-(isocyanatomethyl)carbamate;methyl N-[(methylcarbamoylamino)methyl]carbamate is sourced from PubChem (CID 90889355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).