N-(4-chloro-3-isocyanatophenyl)-2-methoxyacetamide

C10H9ClN2O3 — CID 169352644

IUPACN-(4-chloro-3-isocyanatophenyl)-2-methoxyacetamide
SMILESCOCC(=O)Nc1ccc(Cl)c(N=C=O)c1
InChIInChI=1S/C10H9ClN2O3/c1-16-5-10(15)13-7-2-3-8(11)9(4-7)12-6-14/h2-4H,5H2,1H3,(H,13,15)
InChIKeyPTUONFJLHLHVIK-UHFFFAOYSA-N
MW240.65 g/mol
LogP1.89
Rot. Bonds4

About N-(4-chloro-3-isocyanatophenyl)-2-methoxyacetamide

N-(4-chloro-3-isocyanatophenyl)-2-methoxyacetamide (PubChem CID 169352644) has the molecular formula C10H9ClN2O3 and a molecular weight of 240.65 g/mol. Its IUPAC name is N-(4-chloro-3-isocyanatophenyl)-2-methoxyacetamide.

Molecular Properties

Compound NameN-(4-chloro-3-isocyanatophenyl)-2-methoxyacetamide
PubChem CID169352644
Molecular FormulaC10H9ClN2O3
Molecular Weight240.65 g/mol
Exact Mass240.03
IUPAC NameN-(4-chloro-3-isocyanatophenyl)-2-methoxyacetamide
SMILESCOCC(=O)Nc1ccc(Cl)c(N=C=O)c1
InChIInChI=1S/C10H9ClN2O3/c1-16-5-10(15)13-7-2-3-8(11)9(4-7)12-6-14/h2-4H,5H2,1H3,(H,13,15)
InChIKeyPTUONFJLHLHVIK-UHFFFAOYSA-N
XLogP1.89
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.65
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chloro-3-fluorophenyl)-2-methoxyacetamide
CID 60776246
N-(2-chloro-5-methylphenyl)-2-methoxyacetamide
CID 103769395
N-(3-chloro-4-piperidin-1-ylphenyl)-2-methoxyacetamide
CID 47296916
N-(2-chloro-3H-benzimidazol-5-yl)-2-methoxyacetamide
CID 84581757
N-(4-chloro-3-nitrophenyl)-2-(2-methoxyethoxy)acetamide
CID 103606725
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2-methoxyacetate
CID 8018923
2-amino-N-[4-[(2-methoxyacetyl)amino]phenyl]acetamide
CID 43708154
N-(4-hydrazinylphenyl)-2-methoxyacetamide
CID 141361616
2-chloro-N-[4-[(2-methoxyacetyl)amino]phenyl]-5-nitrobenzamide
CID 46568580
N-(3-bromo-4-fluorophenyl)-2-methoxyacetamide
CID 115661537
N-[4-[(2,4-dichlorophenyl)methylcarbamoylamino]phenyl]-2-methoxyacetamide
CID 55697658
2-chloro-5-[(2-methoxyacetyl)amino]-N-(thiophen-2-ylmethyl)benzamide
CID 71859307

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-isocyanatophenyl)-2-methoxyacetamide?
The IUPAC name of N-(4-chloro-3-isocyanatophenyl)-2-methoxyacetamide (CID 169352644) is N-(4-chloro-3-isocyanatophenyl)-2-methoxyacetamide.
What is the SMILES notation for N-(4-chloro-3-isocyanatophenyl)-2-methoxyacetamide?
The canonical SMILES for N-(4-chloro-3-isocyanatophenyl)-2-methoxyacetamide is COCC(=O)Nc1ccc(Cl)c(N=C=O)c1.
What is the InChIKey of N-(4-chloro-3-isocyanatophenyl)-2-methoxyacetamide?
The InChIKey is PTUONFJLHLHVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O3/c1-16-5-10(15)13-7-2-3-8(11)9(4-7)12-6-14/h2-4H,5H2,1H3,(H,13,15).
What are the key properties of N-(4-chloro-3-isocyanatophenyl)-2-methoxyacetamide?
N-(4-chloro-3-isocyanatophenyl)-2-methoxyacetamide has a molecular weight of 240.65 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-isocyanatophenyl)-2-methoxyacetamide is sourced from PubChem (CID 169352644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).