3-hydroxy-N-methyl-N-(2-nitrosoethyl)but-2-enamide

C7H12N2O3 — CID 163598470

IUPAC3-hydroxy-N-methyl-N-(2-nitrosoethyl)but-2-enamide
SMILESCC(O)=CC(=O)N(C)CCN=O
InChIInChI=1S/C7H12N2O3/c1-6(10)5-7(11)9(2)4-3-8-12/h5,10H,3-4H2,1-2H3
InChIKeyDBSAEBNHWMLMKK-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.67
Rot. Bonds4

About 3-hydroxy-N-methyl-N-(2-nitrosoethyl)but-2-enamide

3-hydroxy-N-methyl-N-(2-nitrosoethyl)but-2-enamide (PubChem CID 163598470) has the molecular formula C7H12N2O3 and a molecular weight of 172.18 g/mol. Its IUPAC name is 3-hydroxy-N-methyl-N-(2-nitrosoethyl)but-2-enamide.

Molecular Properties

Compound Name3-hydroxy-N-methyl-N-(2-nitrosoethyl)but-2-enamide
PubChem CID163598470
Molecular FormulaC7H12N2O3
Molecular Weight172.18 g/mol
Exact Mass172.08
IUPAC Name3-hydroxy-N-methyl-N-(2-nitrosoethyl)but-2-enamide
SMILESCC(O)=CC(=O)N(C)CCN=O
InChIInChI=1S/C7H12N2O3/c1-6(10)5-7(11)9(2)4-3-8-12/h5,10H,3-4H2,1-2H3
InChIKeyDBSAEBNHWMLMKK-UHFFFAOYSA-N
XLogP0.67
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tris(4-hydroxy-N-(2-hydroxyethyl)-N-methyl-2-oxopent-3-enamide);iron
CID 158340454
N-(2-aminoethyl)-N,3-dimethylbut-2-enamide
CID 62681125
(E)-N-methyl-N-[4-[methyl-[(E)-3-phenylbut-2-enoyl]amino]butyl]-3-phenylbut-2-enamide
CID 166209803
pentakis((Z)-4-hydroxypent-3-en-2-one);(E)-4-hydroxypent-3-en-2-one;iron
CID 176885193
N-methyl-N-[3-[methyl(prop-2-enoyl)amino]propyl]prop-2-enamide
CID 59017028
bis((Z)-4-hydroxypent-3-en-2-one);(E)-4-hydroxypent-3-en-2-one;manganese
CID 71311349
tris((Z)-4-hydroxypent-3-en-2-one);thulium
CID 131701275
europium;tris(4-hydroxypent-3-en-2-one)
CID 3566312
tetrakis(4-hydroxypent-3-en-2-one);thorium
CID 50912505
tris(4-hydroxypent-3-en-2-one);thulium
CID 175647568
hafnium;tetrakis((E)-4-hydroxypent-3-en-2-one)
CID 53393529
hafnium;tetrakis((Z)-4-hydroxypent-3-en-2-one)
CID 11330624

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-methyl-N-(2-nitrosoethyl)but-2-enamide?
The IUPAC name of 3-hydroxy-N-methyl-N-(2-nitrosoethyl)but-2-enamide (CID 163598470) is 3-hydroxy-N-methyl-N-(2-nitrosoethyl)but-2-enamide.
What is the SMILES notation for 3-hydroxy-N-methyl-N-(2-nitrosoethyl)but-2-enamide?
The canonical SMILES for 3-hydroxy-N-methyl-N-(2-nitrosoethyl)but-2-enamide is CC(O)=CC(=O)N(C)CCN=O.
What is the InChIKey of 3-hydroxy-N-methyl-N-(2-nitrosoethyl)but-2-enamide?
The InChIKey is DBSAEBNHWMLMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O3/c1-6(10)5-7(11)9(2)4-3-8-12/h5,10H,3-4H2,1-2H3.
What are the key properties of 3-hydroxy-N-methyl-N-(2-nitrosoethyl)but-2-enamide?
3-hydroxy-N-methyl-N-(2-nitrosoethyl)but-2-enamide has a molecular weight of 172.18 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-methyl-N-(2-nitrosoethyl)but-2-enamide is sourced from PubChem (CID 163598470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).