N-[N-(ethylidenecarbamoyl)-C-methylcarbonimidoyl]prop-2-enamide

C8H11N3O2 — CID 174373489

IUPACN-[N-(ethylidenecarbamoyl)-C-methylcarbonimidoyl]prop-2-enamide
SMILESC=CC(=O)NC(C)=NC(=O)N=CC
InChIInChI=1S/C8H11N3O2/c1-4-7(12)10-6(3)11-8(13)9-5-2/h4-5H,1H2,2-3H3,(H,10,11,12,13)
InChIKeyNOFBEQKVTBAKSY-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.92
Rot. Bonds1

About N-[N-(ethylidenecarbamoyl)-C-methylcarbonimidoyl]prop-2-enamide

N-[N-(ethylidenecarbamoyl)-C-methylcarbonimidoyl]prop-2-enamide (PubChem CID 174373489) has the molecular formula C8H11N3O2 and a molecular weight of 181.19 g/mol. Its IUPAC name is N-[N-(ethylidenecarbamoyl)-C-methylcarbonimidoyl]prop-2-enamide.

Molecular Properties

Compound NameN-[N-(ethylidenecarbamoyl)-C-methylcarbonimidoyl]prop-2-enamide
PubChem CID174373489
Molecular FormulaC8H11N3O2
Molecular Weight181.19 g/mol
Exact Mass181.09
IUPAC NameN-[N-(ethylidenecarbamoyl)-C-methylcarbonimidoyl]prop-2-enamide
SMILESC=CC(=O)NC(C)=NC(=O)N=CC
InChIInChI=1S/C8H11N3O2/c1-4-7(12)10-6(3)11-8(13)9-5-2/h4-5H,1H2,2-3H3,(H,10,11,12,13)
InChIKeyNOFBEQKVTBAKSY-UHFFFAOYSA-N
XLogP0.92
TPSA70.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}

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Frequently Asked Questions

What is the IUPAC name of N-[N-(ethylidenecarbamoyl)-C-methylcarbonimidoyl]prop-2-enamide?
The IUPAC name of N-[N-(ethylidenecarbamoyl)-C-methylcarbonimidoyl]prop-2-enamide (CID 174373489) is N-[N-(ethylidenecarbamoyl)-C-methylcarbonimidoyl]prop-2-enamide.
What is the SMILES notation for N-[N-(ethylidenecarbamoyl)-C-methylcarbonimidoyl]prop-2-enamide?
The canonical SMILES for N-[N-(ethylidenecarbamoyl)-C-methylcarbonimidoyl]prop-2-enamide is C=CC(=O)NC(C)=NC(=O)N=CC.
What is the InChIKey of N-[N-(ethylidenecarbamoyl)-C-methylcarbonimidoyl]prop-2-enamide?
The InChIKey is NOFBEQKVTBAKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2/c1-4-7(12)10-6(3)11-8(13)9-5-2/h4-5H,1H2,2-3H3,(H,10,11,12,13).
What are the key properties of N-[N-(ethylidenecarbamoyl)-C-methylcarbonimidoyl]prop-2-enamide?
N-[N-(ethylidenecarbamoyl)-C-methylcarbonimidoyl]prop-2-enamide has a molecular weight of 181.19 g/mol, XLogP of 0.92, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(ethylidenecarbamoyl)-C-methylcarbonimidoyl]prop-2-enamide is sourced from PubChem (CID 174373489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).