N-(deuteriomethylidene)-3-iminopropanamide

C4H6N2O — CID 59952858

IUPACN-(deuteriomethylidene)-3-iminopropanamide
SMILES[H]/N=C/CC(=O)/N=C/[2H]
InChIInChI=1S/C4H6N2O/c1-6-4(7)2-3-5/h3,5H,1-2H2/b5-3+/i1D/b5-3+,6-1+
InChIKeyKGWAOXDAASLTFN-AVHDTVAOSA-N
MW99.11 g/mol
LogP0.25
Rot. Bonds2

About N-(deuteriomethylidene)-3-iminopropanamide

N-(deuteriomethylidene)-3-iminopropanamide (PubChem CID 59952858) has the molecular formula C4H6N2O and a molecular weight of 99.11 g/mol. Its IUPAC name is N-(deuteriomethylidene)-3-iminopropanamide.

Molecular Properties

Compound NameN-(deuteriomethylidene)-3-iminopropanamide
PubChem CID59952858
Molecular FormulaC4H6N2O
Molecular Weight99.11 g/mol
Exact Mass99.05
IUPAC NameN-(deuteriomethylidene)-3-iminopropanamide
SMILES[H]/N=C/CC(=O)/N=C/[2H]
InChIInChI=1S/C4H6N2O/c1-6-4(7)2-3-5/h3,5H,1-2H2/b5-3+/i1D/b5-3+,6-1+
InChIKeyKGWAOXDAASLTFN-AVHDTVAOSA-N
XLogP0.25
TPSA53.28 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50099.11
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(deuteriomethylidene)-3-iminopropanamide?
The IUPAC name of N-(deuteriomethylidene)-3-iminopropanamide (CID 59952858) is N-(deuteriomethylidene)-3-iminopropanamide.
What is the SMILES notation for N-(deuteriomethylidene)-3-iminopropanamide?
The canonical SMILES for N-(deuteriomethylidene)-3-iminopropanamide is [H]/N=C/CC(=O)/N=C/[2H].
What is the InChIKey of N-(deuteriomethylidene)-3-iminopropanamide?
The InChIKey is KGWAOXDAASLTFN-AVHDTVAOSA-N. The full InChI is InChI=1S/C4H6N2O/c1-6-4(7)2-3-5/h3,5H,1-2H2/b5-3+/i1D/b5-3+,6-1+.
What are the key properties of N-(deuteriomethylidene)-3-iminopropanamide?
N-(deuteriomethylidene)-3-iminopropanamide has a molecular weight of 99.11 g/mol, XLogP of 0.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(deuteriomethylidene)-3-iminopropanamide is sourced from PubChem (CID 59952858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).