ethyl N-[N-[methyl(nitroso)carbamoyl]carbamimidoyl]carbamate

C6H11N5O4 — CID 152749867

IUPACethyl N-[N-[methyl(nitroso)carbamoyl]carbamimidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OCC)NC(=O)N(C)N=O
InChIInChI=1S/C6H11N5O4/c1-3-15-6(13)9-4(7)8-5(12)11(2)10-14/h3H2,1-2H3,(H3,7,8,9,12,13)
InChIKeyZHTODXKIYAYWRQ-UHFFFAOYSA-N
MW217.18 g/mol
LogP-0.01
Rot. Bonds2

About ethyl N-[N-[methyl(nitroso)carbamoyl]carbamimidoyl]carbamate

ethyl N-[N-[methyl(nitroso)carbamoyl]carbamimidoyl]carbamate (PubChem CID 152749867) has the molecular formula C6H11N5O4 and a molecular weight of 217.18 g/mol. Its IUPAC name is ethyl N-[N-[methyl(nitroso)carbamoyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[N-[methyl(nitroso)carbamoyl]carbamimidoyl]carbamate
PubChem CID152749867
Molecular FormulaC6H11N5O4
Molecular Weight217.18 g/mol
Exact Mass217.08
IUPAC Nameethyl N-[N-[methyl(nitroso)carbamoyl]carbamimidoyl]carbamate
SMILES[H]/N=C(\NC(=O)OCC)NC(=O)N(C)N=O
InChIInChI=1S/C6H11N5O4/c1-3-15-6(13)9-4(7)8-5(12)11(2)10-14/h3H2,1-2H3,(H3,7,8,9,12,13)
InChIKeyZHTODXKIYAYWRQ-UHFFFAOYSA-N
XLogP-0.01
TPSA123.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.18
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]carbamate
CID 135565040
methyl N-(N-propanoylcarbamimidoyl)carbamate
CID 154173764
cobalt;ethyl N-(ethoxycarbonylcarbamoyl)carbamate
CID 160975753
ethyl N-[N-[3-amino-6-chloro-5-(ethylamino)pyrazine-2-carbonyl]carbamimidoyl]carbamate
CID 173443331
ethyl N-(benzenecarboximidoyl)carbamate
CID 137321100
ethyl N-nitrosocarbamate
CID 19911416
N-ethoxycarbonylcarbamothioate
CID 19787554
ethyl N-[acetyl(methyl)amino]carbamate
CID 175377387
ethyl 2-(ethoxycarbonylamino)but-2-enoate
CID 174562538
[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid
CID 173143788
ethyl N-(2-iminobutyl)carbamate
CID 174657995
ethyl N-[(ethoxycarbonylamino)diazenyl]carbamate
CID 137234542

Frequently Asked Questions

What is the IUPAC name of ethyl N-[N-[methyl(nitroso)carbamoyl]carbamimidoyl]carbamate?
The IUPAC name of ethyl N-[N-[methyl(nitroso)carbamoyl]carbamimidoyl]carbamate (CID 152749867) is ethyl N-[N-[methyl(nitroso)carbamoyl]carbamimidoyl]carbamate.
What is the SMILES notation for ethyl N-[N-[methyl(nitroso)carbamoyl]carbamimidoyl]carbamate?
The canonical SMILES for ethyl N-[N-[methyl(nitroso)carbamoyl]carbamimidoyl]carbamate is [H]/N=C(\NC(=O)OCC)NC(=O)N(C)N=O.
What is the InChIKey of ethyl N-[N-[methyl(nitroso)carbamoyl]carbamimidoyl]carbamate?
The InChIKey is ZHTODXKIYAYWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N5O4/c1-3-15-6(13)9-4(7)8-5(12)11(2)10-14/h3H2,1-2H3,(H3,7,8,9,12,13).
What are the key properties of ethyl N-[N-[methyl(nitroso)carbamoyl]carbamimidoyl]carbamate?
ethyl N-[N-[methyl(nitroso)carbamoyl]carbamimidoyl]carbamate has a molecular weight of 217.18 g/mol, XLogP of -0.01, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[N-[methyl(nitroso)carbamoyl]carbamimidoyl]carbamate is sourced from PubChem (CID 152749867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).