methyl N-(N-propanoylcarbamimidoyl)carbamate

C6H11N3O3 — CID 154173764

IUPACmethyl N-(N-propanoylcarbamimidoyl)carbamate
SMILES[H]/N=C(\NC(=O)CC)NC(=O)OC
InChIInChI=1S/C6H11N3O3/c1-3-4(10)8-5(7)9-6(11)12-2/h3H2,1-2H3,(H3,7,8,9,10,11)
InChIKeyKCISOGPFZLHQAK-UHFFFAOYSA-N
MW173.17 g/mol
LogP-0.20
Rot. Bonds1

About methyl N-(N-propanoylcarbamimidoyl)carbamate

methyl N-(N-propanoylcarbamimidoyl)carbamate (PubChem CID 154173764) has the molecular formula C6H11N3O3 and a molecular weight of 173.17 g/mol. Its IUPAC name is methyl N-(N-propanoylcarbamimidoyl)carbamate.

Molecular Properties

Compound Namemethyl N-(N-propanoylcarbamimidoyl)carbamate
PubChem CID154173764
Molecular FormulaC6H11N3O3
Molecular Weight173.17 g/mol
Exact Mass173.08
IUPAC Namemethyl N-(N-propanoylcarbamimidoyl)carbamate
SMILES[H]/N=C(\NC(=O)CC)NC(=O)OC
InChIInChI=1S/C6H11N3O3/c1-3-4(10)8-5(7)9-6(11)12-2/h3H2,1-2H3,(H3,7,8,9,10,11)
InChIKeyKCISOGPFZLHQAK-UHFFFAOYSA-N
XLogP-0.20
TPSA91.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 methyl N-(N-propanoylcarbamimidoyl)carbamate?
The IUPAC name of methyl N-(N-propanoylcarbamimidoyl)carbamate (CID 154173764) is methyl N-(N-propanoylcarbamimidoyl)carbamate.
What is the SMILES notation for methyl N-(N-propanoylcarbamimidoyl)carbamate?
The canonical SMILES for methyl N-(N-propanoylcarbamimidoyl)carbamate is [H]/N=C(\NC(=O)CC)NC(=O)OC.
What is the InChIKey of methyl N-(N-propanoylcarbamimidoyl)carbamate?
The InChIKey is KCISOGPFZLHQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O3/c1-3-4(10)8-5(7)9-6(11)12-2/h3H2,1-2H3,(H3,7,8,9,10,11).
What are the key properties of methyl N-(N-propanoylcarbamimidoyl)carbamate?
methyl N-(N-propanoylcarbamimidoyl)carbamate has a molecular weight of 173.17 g/mol, XLogP of -0.20, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(N-propanoylcarbamimidoyl)carbamate is sourced from PubChem (CID 154173764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).