N-benzyl-2-isocyanoacetamide;2-isocyanoacetic acid

C13H13N3O3 — CID 162136507

IUPACN-benzyl-2-isocyanoacetamide;2-isocyanoacetic acid
SMILES[C-]#[N+]CC(=O)NCc1ccccc1.[C-]#[N+]CC(=O)O
InChIInChI=1S/C10H10N2O.C3H3NO2/c1-11-8-10(13)12-7-9-5-3-2-4-6-9;1-4-2-3(5)6/h2-6H,7-8H2,(H,12,13);2H2,(H,5,6)
InChIKeyZJIYTUKEFFDPAG-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.21
Rot. Bonds4

About N-benzyl-2-isocyanoacetamide;2-isocyanoacetic acid

N-benzyl-2-isocyanoacetamide;2-isocyanoacetic acid (PubChem CID 162136507) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is N-benzyl-2-isocyanoacetamide;2-isocyanoacetic acid.

Molecular Properties

Compound NameN-benzyl-2-isocyanoacetamide;2-isocyanoacetic acid
PubChem CID162136507
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC NameN-benzyl-2-isocyanoacetamide;2-isocyanoacetic acid
SMILES[C-]#[N+]CC(=O)NCc1ccccc1.[C-]#[N+]CC(=O)O
InChIInChI=1S/C10H10N2O.C3H3NO2/c1-11-8-10(13)12-7-9-5-3-2-4-6-9;1-4-2-3(5)6/h2-6H,7-8H2,(H,12,13);2H2,(H,5,6)
InChIKeyZJIYTUKEFFDPAG-UHFFFAOYSA-N
XLogP1.21
TPSA75.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 91010012
2-(benzylamino)-2-oxoethanediazonium
CID 89061695
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CID 43529432
N-benzyl-2-[2-(benzylamino)-2-oxoethoxy]acetamide
CID 2322352
N'-benzyl-N-propylpropanediamide
CID 108940601
N-benzyl-3-chloropropanamide
CID 10391
N-benzyl-2-hydrazinylacetamide
CID 15514349
N-benzyl-2-(2-phenylethylamino)acetamide
CID 28829660
N-benzyl-2-(diethylamino)acetamide
CID 969777
N-benzyl-3-oxopentanamide
CID 10632061
N'-benzylbutanediamide
CID 4682951
N-benzyl-N'-[(2-chlorophenyl)methyl]propanediamide
CID 108945203

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-isocyanoacetamide;2-isocyanoacetic acid?
The IUPAC name of N-benzyl-2-isocyanoacetamide;2-isocyanoacetic acid (CID 162136507) is N-benzyl-2-isocyanoacetamide;2-isocyanoacetic acid.
What is the SMILES notation for N-benzyl-2-isocyanoacetamide;2-isocyanoacetic acid?
The canonical SMILES for N-benzyl-2-isocyanoacetamide;2-isocyanoacetic acid is [C-]#[N+]CC(=O)NCc1ccccc1.[C-]#[N+]CC(=O)O.
What is the InChIKey of N-benzyl-2-isocyanoacetamide;2-isocyanoacetic acid?
The InChIKey is ZJIYTUKEFFDPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O.C3H3NO2/c1-11-8-10(13)12-7-9-5-3-2-4-6-9;1-4-2-3(5)6/h2-6H,7-8H2,(H,12,13);2H2,(H,5,6).
What are the key properties of N-benzyl-2-isocyanoacetamide;2-isocyanoacetic acid?
N-benzyl-2-isocyanoacetamide;2-isocyanoacetic acid has a molecular weight of 259.26 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-isocyanoacetamide;2-isocyanoacetic acid is sourced from PubChem (CID 162136507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).