N-benzyl-N-isocyanatoacetamide

C10H10N2O2 — CID 141445307

IUPACN-benzyl-N-isocyanatoacetamide
SMILESCC(=O)N(Cc1ccccc1)N=C=O
InChIInChI=1S/C10H10N2O2/c1-9(14)12(11-8-13)7-10-5-3-2-4-6-10/h2-6H,7H2,1H3
InChIKeyQGAOPUZXHRHWSZ-UHFFFAOYSA-N
MW190.20 g/mol
LogP1.29
Rot. Bonds3

About N-benzyl-N-isocyanatoacetamide

N-benzyl-N-isocyanatoacetamide (PubChem CID 141445307) has the molecular formula C10H10N2O2 and a molecular weight of 190.20 g/mol. Its IUPAC name is N-benzyl-N-isocyanatoacetamide.

Molecular Properties

Compound NameN-benzyl-N-isocyanatoacetamide
PubChem CID141445307
Molecular FormulaC10H10N2O2
Molecular Weight190.20 g/mol
Exact Mass190.07
IUPAC NameN-benzyl-N-isocyanatoacetamide
SMILESCC(=O)N(Cc1ccccc1)N=C=O
InChIInChI=1S/C10H10N2O2/c1-9(14)12(11-8-13)7-10-5-3-2-4-6-10/h2-6H,7H2,1H3
InChIKeyQGAOPUZXHRHWSZ-UHFFFAOYSA-N
XLogP1.29
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-isocyanatoacetamide?
The IUPAC name of N-benzyl-N-isocyanatoacetamide (CID 141445307) is N-benzyl-N-isocyanatoacetamide.
What is the SMILES notation for N-benzyl-N-isocyanatoacetamide?
The canonical SMILES for N-benzyl-N-isocyanatoacetamide is CC(=O)N(Cc1ccccc1)N=C=O.
What is the InChIKey of N-benzyl-N-isocyanatoacetamide?
The InChIKey is QGAOPUZXHRHWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2/c1-9(14)12(11-8-13)7-10-5-3-2-4-6-10/h2-6H,7H2,1H3.
What are the key properties of N-benzyl-N-isocyanatoacetamide?
N-benzyl-N-isocyanatoacetamide has a molecular weight of 190.20 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-isocyanatoacetamide is sourced from PubChem (CID 141445307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).