methyl 2-(N-(2-chloroacetyl)anilino)benzoate

C16H14ClNO3 — CID 13170986

IUPACmethyl 2-(N-(2-chloroacetyl)anilino)benzoate
SMILESCOC(=O)c1ccccc1N(C(=O)CCl)c1ccccc1
InChIInChI=1S/C16H14ClNO3/c1-21-16(20)13-9-5-6-10-14(13)18(15(19)11-17)12-7-3-2-4-8-12/h2-10H,11H2,1H3
InChIKeyDMIOQLYFEORVAJ-UHFFFAOYSA-N
MW303.75 g/mol
LogP3.38
Rot. Bonds4

About methyl 2-(N-(2-chloroacetyl)anilino)benzoate

methyl 2-(N-(2-chloroacetyl)anilino)benzoate (PubChem CID 13170986) has the molecular formula C16H14ClNO3 and a molecular weight of 303.75 g/mol. Its IUPAC name is methyl 2-(N-(2-chloroacetyl)anilino)benzoate.

Molecular Properties

Compound Namemethyl 2-(N-(2-chloroacetyl)anilino)benzoate
PubChem CID13170986
Molecular FormulaC16H14ClNO3
Molecular Weight303.75 g/mol
Exact Mass303.07
IUPAC Namemethyl 2-(N-(2-chloroacetyl)anilino)benzoate
SMILESCOC(=O)c1ccccc1N(C(=O)CCl)c1ccccc1
InChIInChI=1S/C16H14ClNO3/c1-21-16(20)13-9-5-6-10-14(13)18(15(19)11-17)12-7-3-2-4-8-12/h2-10H,11H2,1H3
InChIKeyDMIOQLYFEORVAJ-UHFFFAOYSA-N
XLogP3.38
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(N-(2-chloroacetyl)anilino)pyridine-3-carboxylate
CID 14677650
methyl 2-(diphenylcarbamoyl)benzoate
CID 785922
methyl 2-[4-(N-(2-chloroacetyl)anilino)phenyl]acetate
CID 70059484
dimethyl 2,5-bis(N-phenylanilino)benzene-1,4-dicarboxylate
CID 18332104
2-chloro-N-[4-(dimethylamino)phenyl]-N-phenylacetamide
CID 70059360
methyl 2-[chloro(methoxy)amino]benzoate
CID 153305529
methyl 2-[(chloroamino)-ethoxyamino]benzoate
CID 87552435
methyl 2-[methyl-(2-methylsulfanylacetyl)amino]benzoate
CID 43423111
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
dimethyl 4,5-bis(N-phenylanilino)benzene-1,2-dicarboxylate
CID 102133313
methyl 2-[methyl(2-oxopropyl)amino]benzoate
CID 117029506
methyl 2-[3-acetamidopropanoyl(methyl)amino]benzoate
CID 43423098

Frequently Asked Questions

What is the IUPAC name of methyl 2-(N-(2-chloroacetyl)anilino)benzoate?
The IUPAC name of methyl 2-(N-(2-chloroacetyl)anilino)benzoate (CID 13170986) is methyl 2-(N-(2-chloroacetyl)anilino)benzoate.
What is the SMILES notation for methyl 2-(N-(2-chloroacetyl)anilino)benzoate?
The canonical SMILES for methyl 2-(N-(2-chloroacetyl)anilino)benzoate is COC(=O)c1ccccc1N(C(=O)CCl)c1ccccc1.
What is the InChIKey of methyl 2-(N-(2-chloroacetyl)anilino)benzoate?
The InChIKey is DMIOQLYFEORVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO3/c1-21-16(20)13-9-5-6-10-14(13)18(15(19)11-17)12-7-3-2-4-8-12/h2-10H,11H2,1H3.
What are the key properties of methyl 2-(N-(2-chloroacetyl)anilino)benzoate?
methyl 2-(N-(2-chloroacetyl)anilino)benzoate has a molecular weight of 303.75 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(N-(2-chloroacetyl)anilino)benzoate is sourced from PubChem (CID 13170986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).