[carbamimidoyl(2-methylprop-2-enoyl)amino] 2-methylprop-2-enoate

C9H13N3O3 — CID 142771610

IUPAC[carbamimidoyl(2-methylprop-2-enoyl)amino] 2-methylprop-2-enoate
SMILES[H]/N=C(\N)N(OC(=O)C(=C)C)C(=O)C(=C)C
InChIInChI=1S/C9H13N3O3/c1-5(2)7(13)12(9(10)11)15-8(14)6(3)4/h1,3H2,2,4H3,(H3,10,11)
InChIKeyAGLFIBDPHCELEW-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.32
Rot. Bonds2

About [carbamimidoyl(2-methylprop-2-enoyl)amino] 2-methylprop-2-enoate

[carbamimidoyl(2-methylprop-2-enoyl)amino] 2-methylprop-2-enoate (PubChem CID 142771610) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is [carbamimidoyl(2-methylprop-2-enoyl)amino] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[carbamimidoyl(2-methylprop-2-enoyl)amino] 2-methylprop-2-enoate
PubChem CID142771610
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Name[carbamimidoyl(2-methylprop-2-enoyl)amino] 2-methylprop-2-enoate
SMILES[H]/N=C(\N)N(OC(=O)C(=C)C)C(=O)C(=C)C
InChIInChI=1S/C9H13N3O3/c1-5(2)7(13)12(9(10)11)15-8(14)6(3)4/h1,3H2,2,4H3,(H3,10,11)
InChIKeyAGLFIBDPHCELEW-UHFFFAOYSA-N
XLogP0.32
TPSA96.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

diazenyl 2-methylprop-2-enoate
CID 174897093
chloromethane;dimethylamino 2-methylprop-2-enoate
CID 172778476
[[N-(diaminomethylidene)carbamimidoyl]-hexylamino] 2-methylprop-2-enoate
CID 175203144
(N-carbamimidoylanilino) acetate
CID 141487567
2-methylprop-1-ene;2-methylprop-2-enoyl 2-methylprop-2-enoate
CID 170331800
(2-carbamoylhydrazinyl) 2-methylprop-2-enoate
CID 174983708
(dipropylamino) 2-methylprop-2-enoate
CID 54482611
hydroxylamine;methyl 2-methylprop-2-enoate
CID 174509239
tris(hydroxymethyl 2-methylprop-2-enoate);propane
CID 157070076
(diaminomethylideneamino) 2-methylprop-2-enoate
CID 87840247
ethane;1-methyl-1-(2-oxopropyl)guanidine
CID 143126704
azane;N,N,2-trimethylprop-2-enamide
CID 162327856

Frequently Asked Questions

What is the IUPAC name of [carbamimidoyl(2-methylprop-2-enoyl)amino] 2-methylprop-2-enoate?
The IUPAC name of [carbamimidoyl(2-methylprop-2-enoyl)amino] 2-methylprop-2-enoate (CID 142771610) is [carbamimidoyl(2-methylprop-2-enoyl)amino] 2-methylprop-2-enoate.
What is the SMILES notation for [carbamimidoyl(2-methylprop-2-enoyl)amino] 2-methylprop-2-enoate?
The canonical SMILES for [carbamimidoyl(2-methylprop-2-enoyl)amino] 2-methylprop-2-enoate is [H]/N=C(\N)N(OC(=O)C(=C)C)C(=O)C(=C)C.
What is the InChIKey of [carbamimidoyl(2-methylprop-2-enoyl)amino] 2-methylprop-2-enoate?
The InChIKey is AGLFIBDPHCELEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-5(2)7(13)12(9(10)11)15-8(14)6(3)4/h1,3H2,2,4H3,(H3,10,11).
What are the key properties of [carbamimidoyl(2-methylprop-2-enoyl)amino] 2-methylprop-2-enoate?
[carbamimidoyl(2-methylprop-2-enoyl)amino] 2-methylprop-2-enoate has a molecular weight of 211.22 g/mol, XLogP of 0.32, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [carbamimidoyl(2-methylprop-2-enoyl)amino] 2-methylprop-2-enoate is sourced from PubChem (CID 142771610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).