N-ethyl-2-methylprop-2-enamide;isocyanic acid

C7H12N2O2 — CID 172770083

IUPACN-ethyl-2-methylprop-2-enamide;isocyanic acid
SMILESC=C(C)C(=O)NCC.N=C=O
InChIInChI=1S/C6H11NO.CHNO/c1-4-7-6(8)5(2)3;2-1-3/h2,4H2,1,3H3,(H,7,8);2H
InChIKeyMVLDDRJIXYMQPJ-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.60
Rot. Bonds2

About N-ethyl-2-methylprop-2-enamide;isocyanic acid

N-ethyl-2-methylprop-2-enamide;isocyanic acid (PubChem CID 172770083) has the molecular formula C7H12N2O2 and a molecular weight of 156.18 g/mol. Its IUPAC name is N-ethyl-2-methylprop-2-enamide;isocyanic acid.

Molecular Properties

Compound NameN-ethyl-2-methylprop-2-enamide;isocyanic acid
PubChem CID172770083
Molecular FormulaC7H12N2O2
Molecular Weight156.18 g/mol
Exact Mass156.09
IUPAC NameN-ethyl-2-methylprop-2-enamide;isocyanic acid
SMILESC=C(C)C(=O)NCC.N=C=O
InChIInChI=1S/C6H11NO.CHNO/c1-4-7-6(8)5(2)3;2-1-3/h2,4H2,1,3H3,(H,7,8);2H
InChIKeyMVLDDRJIXYMQPJ-UHFFFAOYSA-N
XLogP0.60
TPSA70.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', '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-ethyl-2-methylprop-2-enamide;isocyanic acid?
The IUPAC name of N-ethyl-2-methylprop-2-enamide;isocyanic acid (CID 172770083) is N-ethyl-2-methylprop-2-enamide;isocyanic acid.
What is the SMILES notation for N-ethyl-2-methylprop-2-enamide;isocyanic acid?
The canonical SMILES for N-ethyl-2-methylprop-2-enamide;isocyanic acid is C=C(C)C(=O)NCC.N=C=O.
What is the InChIKey of N-ethyl-2-methylprop-2-enamide;isocyanic acid?
The InChIKey is MVLDDRJIXYMQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO.CHNO/c1-4-7-6(8)5(2)3;2-1-3/h2,4H2,1,3H3,(H,7,8);2H.
What are the key properties of N-ethyl-2-methylprop-2-enamide;isocyanic acid?
N-ethyl-2-methylprop-2-enamide;isocyanic acid has a molecular weight of 156.18 g/mol, XLogP of 0.60, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-methylprop-2-enamide;isocyanic acid is sourced from PubChem (CID 172770083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).